8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one

C21H14BrClN2O — CID 164835520

IUPAC8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)cc(Br)c2ncn1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C21H14BrClN2O/c22-19-11-16(23)10-18-20(19)24-13-25(21(18)26)12-15-8-4-5-9-17(15)14-6-2-1-3-7-14/h1-11,13H,12H2
InChIKeyLQIDCTXDWYERND-UHFFFAOYSA-N
MW425.71 g/mol
LogP5.53
Rot. Bonds3

About 8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one

8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one (PubChem CID 164835520) has the molecular formula C21H14BrClN2O and a molecular weight of 425.71 g/mol. Its IUPAC name is 8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one
PubChem CID164835520
Molecular FormulaC21H14BrClN2O
Molecular Weight425.71 g/mol
Exact Mass424.00
IUPAC Name8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)cc(Br)c2ncn1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C21H14BrClN2O/c22-19-11-16(23)10-18-20(19)24-13-25(21(18)26)12-15-8-4-5-9-17(15)14-6-2-1-3-7-14/h1-11,13H,12H2
InChIKeyLQIDCTXDWYERND-UHFFFAOYSA-N
XLogP5.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.71
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one?
The IUPAC name of 8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one (CID 164835520) is 8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one is O=c1c2cc(Cl)cc(Br)c2ncn1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one?
The InChIKey is LQIDCTXDWYERND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClN2O/c22-19-11-16(23)10-18-20(19)24-13-25(21(18)26)12-15-8-4-5-9-17(15)14-6-2-1-3-7-14/h1-11,13H,12H2.
What are the key properties of 8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one?
8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one has a molecular weight of 425.71 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-chloro-3-[(2-phenylphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 164835520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).