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

C28H26BrClFN3O3 — CID 126333371

IUPAC6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(OCC)c1
InChIInChI=1S/C28H26BrClFN3O3/c1-3-5-6-26-33-24-12-9-20(29)15-22(24)28(35)34(26)32-16-19-13-23(30)27(25(14-19)36-4-2)37-17-18-7-10-21(31)11-8-18/h7-16H,3-6,17H2,1-2H3
InChIKeyRLZGSEBYJHBLPL-UHFFFAOYSA-N
MW586.89 g/mol
LogP7.15
Rot. Bonds10

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

6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126333371) has the molecular formula C28H26BrClFN3O3 and a molecular weight of 586.89 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126333371
Molecular FormulaC28H26BrClFN3O3
Molecular Weight586.89 g/mol
Exact Mass585.08
IUPAC Name6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(OCC)c1
InChIInChI=1S/C28H26BrClFN3O3/c1-3-5-6-26-33-24-12-9-20(29)15-22(24)28(35)34(26)32-16-19-13-23(30)27(25(14-19)36-4-2)37-17-18-7-10-21(31)11-8-18/h7-16H,3-6,17H2,1-2H3
InChIKeyRLZGSEBYJHBLPL-UHFFFAOYSA-N
XLogP7.15
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.89
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126315508
6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126343651
6-bromo-2-tert-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298794
6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126330459
6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126308423
6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126337272
6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126307223
6-bromo-2-butyl-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126325514
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile
CID 126323545
6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328898
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126282691
6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126331177

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126333371) is 6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(OCC)c1.
What is the InChIKey of 6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is RLZGSEBYJHBLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrClFN3O3/c1-3-5-6-26-33-24-12-9-20(29)15-22(24)28(35)34(26)32-16-19-13-23(30)27(25(14-19)36-4-2)37-17-18-7-10-21(31)11-8-18/h7-16H,3-6,17H2,1-2H3.
What are the key properties of 6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 586.89 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126333371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).