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Molecule
2,2′-[2-(Methoxycarbonyl)-1,4-Phenylene] Bis[6-[[[4-[(1-Oxo-2-Propen-1-Yl)Oxy]Butoxy]Carbonyl]Oxy]-2-Naphthalenecarboxylate]
CAS: 914918-26-6 · C46H40O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 914918-26-6
- Molecular Formula
- C46H40O16
- Molecular Mass
- 848.81 g/mol
Identifiers
CAS Registry Number
914918-26-6
SMILES
C=CC(=O)OCCCCOC(=O)Oc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(=O)OCCCCOC(=O)C=C)ccc5c4)c(C(=O)OC)c3)ccc2c1
InChI Key
OTLUQGRIZUTBMU-UHFFFAOYSA-N
InChI
InChI=1S/C46H40O16/c1-4-40(47)55-20-6-8-22-57-45(52)60-35-16-14-29-24-33(12-10-31(29)26-35)42(49)59-37-18-19-39(38(28-37)44(51)54-3)62-43(50)34-13-11-32-27-36(17-15-30(32)25-34)61-46(53)58-23-9-7-21-56-41(48)5-2/h4-5,10-19,24-28H,1-2,6-9,20-23H2,3H3
Names and Synonyms
- 2,2′-[2-(Methoxycarbonyl)-1,4-Phenylene] Bis[6-[[[4-[(1-Oxo-2-Propen-1-Yl)Oxy]Butoxy]Carbonyl]Oxy]-2-Naphthalenecarboxylate] Synonym
- 2-Naphthalenecarboxylic acid, 6-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]-, 2,2′-[2-(methoxycarbonyl)-1,4-phenylene] ester Synonym
- 2-Naphthalenecarboxylic acid, 6-[[[4-[(1-oxo-2-propenyl)oxy]butoxy]carbonyl]oxy]-, 2-(methoxycarbonyl)-1,4-phenylene ester Synonym
- 2,2′-[2-(Methoxycarbonyl)-1,4-phenylene] bis[6-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]-2-naphthalenecarboxylate] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 848.81 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC2=CC(=CC=C2C1)C(=O)OC3=CC=C(OC(=O)C4=CC=C5C=C(OC(=O)OCCCCOC(=O)C=C)C=CC5=C4)C(=C3)C(=O)OC)OCCCCOC(=O)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C46H40O16/c1-4-40(47)55-20-6-8-22-57-45(52)60-35-16-14-29-24-33(12-10-31(29)26-35)42(49)59-37-18-19-39(38(28-37)44(51)54-3)62-43(50)34-13-11-32-27-36(17-15-30(32)25-34)61-46(53)58-23-9-7-21-56-41(48)5-2/h4-5,10-19,24-28H,1-2,6-9,20-23H2,3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OTLUQGRIZUTBMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2′-[2-(Methoxycarbonyl)-1,4-phenylene] bis[6-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]-2-naphthalenecarboxylate] | CAS Common Chemistry |
| Heavy Atom Count | 62 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 202.55999999999997 Ų | RDKit |
| 202.56 Ų | RDKit | |
| LogP | 8.267600000000007 | RDKit |
| 8.2676 | RDKit | |
| Molar Refractivity | 220.32649999999944 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1957 | RDKit |
| 0.2 | chempirical lib | |
| Exact Mass | 848.2316352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 848.81 g/mol. Edit any field — others recompute live.
