6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one

C24H17Br2ClFN3O2 — CID 126308423

IUPAC6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C24H17Br2ClFN3O2/c1-2-22-30-21-8-5-16(25)11-18(21)24(32)31(22)29-12-15-9-19(26)23(20(27)10-15)33-13-14-3-6-17(28)7-4-14/h3-12H,2,13H2,1H3
InChIKeyCNGPINMEKVJBFB-UHFFFAOYSA-N
MW593.68 g/mol
LogP6.74
Rot. Bonds6

About 6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126308423) has the molecular formula C24H17Br2ClFN3O2 and a molecular weight of 593.68 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126308423
Molecular FormulaC24H17Br2ClFN3O2
Molecular Weight593.68 g/mol
Exact Mass590.94
IUPAC Name6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C24H17Br2ClFN3O2/c1-2-22-30-21-8-5-16(25)11-18(21)24(32)31(22)29-12-15-9-19(26)23(20(27)10-15)33-13-14-3-6-17(28)7-4-14/h3-12H,2,13H2,1H3
InChIKeyCNGPINMEKVJBFB-UHFFFAOYSA-N
XLogP6.74
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126343651
6-bromo-3-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126314637
6-bromo-3-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126313155
6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126308343
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126304833
6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126291059
6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126333371
6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126325394
6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126307778
6-bromo-3-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332346
6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126313237
6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126317825

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126308423) is 6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is CNGPINMEKVJBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Br2ClFN3O2/c1-2-22-30-21-8-5-16(25)11-18(21)24(32)31(22)29-12-15-9-19(26)23(20(27)10-15)33-13-14-3-6-17(28)7-4-14/h3-12H,2,13H2,1H3.
What are the key properties of 6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 593.68 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126308423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).