About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide (PubChem CID 66556966) has the molecular formula C28H24ClFN4O4
and a molecular weight of 534.98 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide |
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| PubChem CID | 66556966 |
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| Molecular Formula | C28H24ClFN4O4 |
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| Molecular Weight | 534.98 g/mol |
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| Exact Mass | 534.15 |
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| IUPAC Name | N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |
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| InChI | InChI=1S/C28H24ClFN4O4/c1-2-27(35)34-24-12-21-23(13-26(24)38-20-8-9-36-15-20)31-16-32-28(21)33-19-6-7-25(22(29)11-19)37-14-17-4-3-5-18(30)10-17/h2-7,10-13,16,20H,1,8-9,14-15H2,(H,34,35)(H,31,32,33)/t20-/m0/s1 |
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| InChIKey | KJWFTBOQRPCFQT-FQEVSTJZSA-N |
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| XLogP | 6.04 |
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| TPSA | 94.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.98 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide (CID 66556966) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.
What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide?
The InChIKey is KJWFTBOQRPCFQT-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H24ClFN4O4/c1-2-27(35)34-24-12-21-23(13-26(24)38-20-8-9-36-15-20)31-16-32-28(21)33-19-6-7-25(22(29)11-19)37-14-17-4-3-5-18(30)10-17/h2-7,10-13,16,20H,1,8-9,14-15H2,(H,34,35)(H,31,32,33)/t20-/m0/s1.
What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide?
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide has a molecular weight of 534.98 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 66556966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).