About (E)-3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-hydroxyprop-2-enamide
(E)-3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 42596953) has the molecular formula C30H22ClFN4O3
and a molecular weight of 540.98 g/mol. Its IUPAC name is (E)-3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-hydroxyprop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-hydroxyprop-2-enamide |
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| PubChem CID | 42596953 |
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| Molecular Formula | C30H22ClFN4O3 |
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| Molecular Weight | 540.98 g/mol |
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| Exact Mass | 540.14 |
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| IUPAC Name | (E)-3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-hydroxyprop-2-enamide |
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| SMILES | O=C(/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)NO |
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| InChI | InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+ |
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| InChIKey | HRIQVCCRXNQUAH-KPKJPENVSA-N |
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| XLogP | 6.93 |
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| TPSA | 96.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 540.98 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-hydroxyprop-2-enamide (CID 42596953) is (E)-3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)NO.
What is the InChIKey of (E)-3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is HRIQVCCRXNQUAH-KPKJPENVSA-N. The full InChI is InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+.
What are the key properties of (E)-3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 540.98 g/mol, XLogP of 6.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 42596953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).