6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one

C23H17BrN2O3 — CID 135527204

IUPAC6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)ccc1O
InChIInChI=1S/C23H17BrN2O3/c1-29-21-13-15(7-11-20(21)27)8-12-22-25-19-10-9-16(24)14-18(19)23(28)26(22)17-5-3-2-4-6-17/h2-14,27H,1H3/b12-8+
InChIKeyZYIYBUORJKVXBZ-XYOKQWHBSA-N
MW449.30 g/mol
LogP5.03
Rot. Bonds4

About 6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one

6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one (PubChem CID 135527204) has the molecular formula C23H17BrN2O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is 6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one
PubChem CID135527204
Molecular FormulaC23H17BrN2O3
Molecular Weight449.30 g/mol
Exact Mass448.04
IUPAC Name6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)ccc1O
InChIInChI=1S/C23H17BrN2O3/c1-29-21-13-15(7-11-20(21)27)8-12-22-25-19-10-9-16(24)14-18(19)23(28)26(22)17-5-3-2-4-6-17/h2-14,27H,1H3/b12-8+
InChIKeyZYIYBUORJKVXBZ-XYOKQWHBSA-N
XLogP5.03
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-(4-methoxyphenyl)quinazolin-4(3H)-one
CID 135464616
2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135557878
5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide
CID 164617298
(2E)-2-[(2Z)-2-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-3-(3-methoxyphenyl)-1H-quinazolin-4-one
CID 135439016
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(4-methoxyphenyl)quinazolin-4(3H)-one
CID 135451298
(E)-2-(4-hydroxy-3-methoxystyryl)-3-(3-hydroxyphenyl)quinazolin-4(3H)-one
CID 135549687
(2E)-2-[(2Z)-2-(3-bromanyl-5-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-quinazolin-4-one
CID 135676942
2-[2-(4-Hydroxy-3-methoxy-phenyl)-vinyl]-3H-quinazolin-4-one
CID 135473367
3-(4-Bromophenyl)-2-(4-methoxyphenyl)quinazolin-4-one
CID 1391191
2-[2-(5-Bromo-2-hydroxyphenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 2870155
3-(4-Bromo-3-methylphenyl)-2-[(1E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydroquinazolin-4-one
CID 16034036
3-(4-Bromo-3-methylphenyl)-2-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydroquinazolin-4-one
CID 135437037

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one?
The IUPAC name of 6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one (CID 135527204) is 6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one is COc1cc(/C=C/c2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)ccc1O.
What is the InChIKey of 6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one?
The InChIKey is ZYIYBUORJKVXBZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H17BrN2O3/c1-29-21-13-15(7-11-20(21)27)8-12-22-25-19-10-9-16(24)14-18(19)23(28)26(22)17-5-3-2-4-6-17/h2-14,27H,1H3/b12-8+.
What are the key properties of 6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one?
6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one has a molecular weight of 449.30 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 135527204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).