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Molecule
2-Butyl-3-(4-(3-(Dibutylamino)Propoxy)Benzoyl)-5-Nitrobenzofuran
CAS: 141645-23-0 · C30H40N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141645-23-0
- Molecular Formula
- C30H40N2O5
- Molecular Mass
- 508.66 g/mol
Identifiers
CAS Registry Number
141645-23-0
SMILES
CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChI Key
YIYARJKYRBMMJG-UHFFFAOYSA-N
InChI
InChI=1S/C30H40N2O5/c1-4-7-11-28-29(26-22-24(32(34)35)14-17-27(26)37-28)30(33)23-12-15-25(16-13-23)36-21-10-20-31(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3
Names and Synonyms
- 2-Butyl-3-(4-(3-(Dibutylamino)Propoxy)Benzoyl)-5-Nitrobenzofuran Synonym
- Methanone, (2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]- Synonym
- (2-Butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone Synonym
- 2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-nitrobenzofuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 508.66 g/mol | CAS Common Chemistry |
| 508.6590000000005 g/mol | RDKit | |
| 508.659 g/mol | RDKit | |
| 509.667 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(OCCCN(CCCC)CCCC)C=C1)C=2C=3C=C(C=CC3OC2CCCC)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C30H40N2O5/c1-4-7-11-28-29(26-22-24(32(34)35)14-17-27(26)37-28)30(33)23-12-15-25(16-13-23)36-21-10-20-31(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YIYARJKYRBMMJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-nitrobenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 85.82 Ų | RDKit |
| LogP | 7.585700000000009 | RDKit |
| 7.5857 | RDKit | |
| Molar Refractivity | 147.7228999999998 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 508.29372237999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 508.66 g/mol. Edit any field — others recompute live.
