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Molecule
Methyl (2E)-3-[3-[(Cyclohexylcarbonyl)[[4′-(Dimethylamino)[1,1′-Biphenyl]-4-Yl]Methyl]Amino]Phenyl]-2-Propenoate
CAS: 574013-66-4 · C32H36N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 574013-66-4
- Molecular Formula
- C32H36N2O3
- Molecular Mass
- 496.65 g/mol
Identifiers
CAS Registry Number
574013-66-4
SMILES
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1
InChI Key
VLQTUNDJHLEFEQ-KGENOOAVSA-N
InChI
InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
Names and Synonyms
- Methyl (2E)-3-[3-[(Cyclohexylcarbonyl)[[4′-(Dimethylamino)[1,1′-Biphenyl]-4-Yl]Methyl]Amino]Phenyl]-2-Propenoate Systematic Name
- 2-Propenoic acid, 3-[3-[(cyclohexylcarbonyl)[[4′-(dimethylamino)[1,1′-biphenyl]-4-yl]methyl]amino]phenyl]-, methyl ester, (2E)- Synonym
- Methyl (2E)-3-[3-[(cyclohexylcarbonyl)[[4′-(dimethylamino)[1,1′-biphenyl]-4-yl]methyl]amino]phenyl]-2-propenoate Synonym
- Fexaramine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 496.65 g/mol | CAS Common Chemistry |
| 496.65100000000035 g/mol | RDKit | |
| 496.651 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=CC1=CC=CC(=C1)N(C(=O)C2CCCCC2)CC=3C=CC(=CC3)C4=CC=C(C=C4)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+ | CAS Common Chemistry |
| InChI Key | InChIKey=VLQTUNDJHLEFEQ-KGENOOAVSA-N | CAS Common Chemistry |
| Name | Methyl (2E)-3-[3-[(cyclohexylcarbonyl)[[4′-(dimethylamino)[1,1′-biphenyl]-4-yl]methyl]amino]phenyl]-2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 49.85 Ų | RDKit |
| 49.39 Ų | chempirical lib | |
| LogP | 6.719300000000007 | RDKit |
| 6.7193 | RDKit | |
| Molar Refractivity | 151.46199999999973 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 496.272593012 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 496.65 g/mol. Edit any field — others recompute live.
