About (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-butoxyphenyl)prop-2-enamide
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-butoxyphenyl)prop-2-enamide (PubChem CID 11753139) has the molecular formula C35H34N2O4
and a molecular weight of 546.67 g/mol. Its IUPAC name is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-butoxyphenyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-butoxyphenyl)prop-2-enamide |
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| PubChem CID | 11753139 |
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| Molecular Formula | C35H34N2O4 |
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| Molecular Weight | 546.67 g/mol |
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| Exact Mass | 546.25 |
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| IUPAC Name | (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-butoxyphenyl)prop-2-enamide |
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| SMILES | CCCCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)Cc3ccc(C)cc3)c(C(=O)c3ccccc3)c2)cc1 |
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| InChI | InChI=1S/C35H34N2O4/c1-3-4-22-41-30-18-14-26(15-19-30)16-21-33(38)36-29-17-20-32(31(24-29)35(40)28-8-6-5-7-9-28)37-34(39)23-27-12-10-25(2)11-13-27/h5-21,24H,3-4,22-23H2,1-2H3,(H,36,38)(H,37,39)/b21-16+ |
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| InChIKey | IUVRBLVPMUSXQG-LTGZKZEYSA-N |
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| XLogP | 7.24 |
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| TPSA | 84.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.67 |
| LogP ≤ 5 | 7.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-butoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-butoxyphenyl)prop-2-enamide (CID 11753139) is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-butoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-butoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-butoxyphenyl)prop-2-enamide is CCCCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)Cc3ccc(C)cc3)c(C(=O)c3ccccc3)c2)cc1.
What is the InChIKey of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-butoxyphenyl)prop-2-enamide?
The InChIKey is IUVRBLVPMUSXQG-LTGZKZEYSA-N. The full InChI is InChI=1S/C35H34N2O4/c1-3-4-22-41-30-18-14-26(15-19-30)16-21-33(38)36-29-17-20-32(31(24-29)35(40)28-8-6-5-7-9-28)37-34(39)23-27-12-10-25(2)11-13-27/h5-21,24H,3-4,22-23H2,1-2H3,(H,36,38)(H,37,39)/b21-16+.
What are the key properties of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-butoxyphenyl)prop-2-enamide?
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-butoxyphenyl)prop-2-enamide has a molecular weight of 546.67 g/mol, XLogP of 7.24, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-butoxyphenyl)prop-2-enamide is sourced from PubChem (CID 11753139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).