About (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enamide
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enamide (PubChem CID 10167980) has the molecular formula C35H27BrN2O4
and a molecular weight of 619.52 g/mol. Its IUPAC name is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enamide |
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| PubChem CID | 10167980 |
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| Molecular Formula | C35H27BrN2O4 |
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| Molecular Weight | 619.52 g/mol |
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| Exact Mass | 618.12 |
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| IUPAC Name | (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enamide |
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| SMILES | Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Br)cc4)o3)cc2C(=O)c2ccccc2)cc1 |
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| InChI | InChI=1S/C35H27BrN2O4/c1-23-7-9-24(10-8-23)21-34(40)38-31-18-15-28(22-30(31)35(41)26-5-3-2-4-6-26)37-33(39)20-17-29-16-19-32(42-29)25-11-13-27(36)14-12-25/h2-20,22H,21H2,1H3,(H,37,39)(H,38,40)/b20-17+ |
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| InChIKey | RDXIGULVOZRKTD-LVZFUZTISA-N |
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| XLogP | 8.08 |
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| TPSA | 88.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 619.52 |
| LogP ≤ 5 | 8.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'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-[5-(4-bromophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enamide (CID 10167980) is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enamide is Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Br)cc4)o3)cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is RDXIGULVOZRKTD-LVZFUZTISA-N. The full InChI is InChI=1S/C35H27BrN2O4/c1-23-7-9-24(10-8-23)21-34(40)38-31-18-15-28(22-30(31)35(41)26-5-3-2-4-6-26)37-33(39)20-17-29-16-19-32(42-29)25-11-13-27(36)14-12-25/h2-20,22H,21H2,1H3,(H,37,39)(H,38,40)/b20-17+.
What are the key properties of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 619.52 g/mol, XLogP of 8.08, 9 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-[5-(4-bromophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 10167980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).