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Molecule
Bifendate
CAS: 73536-69-3 · C20H18O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 73536-69-3
- Molecular Formula
- C20H18O10
- Molecular Mass
- 418.35 g/mol
Identifiers
CAS Registry Number
73536-69-3
SMILES
COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2
InChI Key
JMZOMFYRADAWOG-UHFFFAOYSA-N
InChI
InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3
Names and Synonyms
- Bifendate Synonym
- [4,4′-Bi-1,3-benzodioxole]-5,5′-dicarboxylic acid, 7,7′-dimethoxy-, 5,5′-dimethyl ester Synonym
- [4,4′-Bi-1,3-benzodioxole]-5,5′-dicarboxylic acid, 7,7′-dimethoxy-, dimethyl ester Synonym
- Bifendate Synonym
- DDB Synonym
- Dimethyl 4,4′-dimethoxy-5,6,5′,6′-di(methylenedioxy)biphenyl-2,2′-dicarboxylate Synonym
- DDB (pharmaceutical) Synonym
- α-DDB Synonym
- Dimethyl dicarboxylate biphenyl Synonym
- Diphenyl dimethyl bicarboxylate Synonym
- Bifendatatum Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.35 g/mol | CAS Common Chemistry |
| 418.35400000000027 g/mol | RDKit | |
| 418.354 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(OC)C=2OCOC2C1C3=C4OCOC4=C(OC)C=C3C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JMZOMFYRADAWOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-181 °C | CAS Common Chemistry |
| Name | Bifendate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 107.98000000000002 Ų | RDKit |
| 107.98 Ų | RDKit | |
| LogP | 2.4014000000000006 | RDKit |
| 2.4014 | RDKit | |
| Molar Refractivity | 99.90700000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 418.0899967759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 418.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H18O10.
