2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one

C21H12BrCl2FN2O — CID 11712674

IUPAC2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(-c3ccc(Br)cc3Cl)nc3cc(Cl)ccc3c2=O)cc1F
InChIInChI=1S/C21H12BrCl2FN2O/c1-11-2-5-14(10-18(11)25)27-20(15-6-3-12(22)8-17(15)24)26-19-9-13(23)4-7-16(19)21(27)28/h2-10H,1H3
InChIKeyGOHLGVGWAGDNQU-UHFFFAOYSA-N
MW478.15 g/mol
LogP6.57
Rot. Bonds2

About 2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one

2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one (PubChem CID 11712674) has the molecular formula C21H12BrCl2FN2O and a molecular weight of 478.15 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
PubChem CID11712674
Molecular FormulaC21H12BrCl2FN2O
Molecular Weight478.15 g/mol
Exact Mass475.95
IUPAC Name2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(-c3ccc(Br)cc3Cl)nc3cc(Cl)ccc3c2=O)cc1F
InChIInChI=1S/C21H12BrCl2FN2O/c1-11-2-5-14(10-18(11)25)27-20(15-6-3-12(22)8-17(15)24)26-19-9-13(23)4-7-16(19)21(27)28/h2-10H,1H3
InChIKeyGOHLGVGWAGDNQU-UHFFFAOYSA-N
XLogP6.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.15
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one (CID 11712674) is 2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one is Cc1ccc(-n2c(-c3ccc(Br)cc3Cl)nc3cc(Cl)ccc3c2=O)cc1F.
What is the InChIKey of 2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
The InChIKey is GOHLGVGWAGDNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrCl2FN2O/c1-11-2-5-14(10-18(11)25)27-20(15-6-3-12(22)8-17(15)24)26-19-9-13(23)4-7-16(19)21(27)28/h2-10H,1H3.
What are the key properties of 2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one has a molecular weight of 478.15 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenyl)-7-chloro-3-(3-fluoro-4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 11712674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).