3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one

C21H15BrN2O2 — CID 1391191

IUPAC3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H15BrN2O2/c1-26-17-12-6-14(7-13-17)20-23-19-5-3-2-4-18(19)21(25)24(20)16-10-8-15(22)9-11-16/h2-13H,1H3
InChIKeyQHNZGYWGKROMTG-UHFFFAOYSA-N
MW407.27 g/mol
LogP4.82
Rot. Bonds3

About 3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one

3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 1391191) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one
PubChem CID1391191
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC Name3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H15BrN2O2/c1-26-17-12-6-14(7-13-17)20-23-19-5-3-2-4-18(19)21(25)24(20)16-10-8-15(22)9-11-16/h2-13H,1H3
InChIKeyQHNZGYWGKROMTG-UHFFFAOYSA-N
XLogP4.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one (CID 1391191) is 3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one is COc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one?
The InChIKey is QHNZGYWGKROMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O2/c1-26-17-12-6-14(7-13-17)20-23-19-5-3-2-4-18(19)21(25)24(20)16-10-8-15(22)9-11-16/h2-13H,1H3.
What are the key properties of 3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one?
3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 407.27 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 1391191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).