About 4-[(E)-3-[[(E)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
4-[(E)-3-[[(E)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 10792967) has the molecular formula C31H27Cl2N3O3
and a molecular weight of 560.48 g/mol. Its IUPAC name is 4-[(E)-3-[[(E)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.
Molecular Properties
| Compound Name | 4-[(E)-3-[[(E)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide |
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| PubChem CID | 10792967 |
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| Molecular Formula | C31H27Cl2N3O3 |
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| Molecular Weight | 560.48 g/mol |
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| Exact Mass | 559.14 |
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| IUPAC Name | 4-[(E)-3-[[(E)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide |
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| SMILES | CNC(=O)c1ccc(/C=C/C(=O)NC/C=C/c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1 |
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| InChI | InChI=1S/C31H27Cl2N3O3/c1-20-8-12-23-5-3-7-27(30(23)36-20)39-19-25-26(32)16-15-22(29(25)33)6-4-18-35-28(37)17-11-21-9-13-24(14-10-21)31(38)34-2/h3-17H,18-19H2,1-2H3,(H,34,38)(H,35,37)/b6-4+,17-11+ |
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| InChIKey | HRLBCSJZOFMEKH-TWYFDOCPSA-N |
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| XLogP | 6.63 |
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| TPSA | 80.32 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.48 |
| LogP ≤ 5 | 6.63 |
| 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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Analyze 4-[(E)-3-[[(E)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[(E)-3-[[(E)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[[(E)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 10792967) is 4-[(E)-3-[[(E)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[[(E)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[[(E)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NC/C=C/c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.
What is the InChIKey of 4-[(E)-3-[[(E)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is HRLBCSJZOFMEKH-TWYFDOCPSA-N. The full InChI is InChI=1S/C31H27Cl2N3O3/c1-20-8-12-23-5-3-7-27(30(23)36-20)39-19-25-26(32)16-15-22(29(25)33)6-4-18-35-28(37)17-11-21-9-13-24(14-10-21)31(38)34-2/h3-17H,18-19H2,1-2H3,(H,34,38)(H,35,37)/b6-4+,17-11+.
What are the key properties of 4-[(E)-3-[[(E)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[[(E)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 560.48 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[(E)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 10792967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).