2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one

C17H13BrN2O3 — CID 135676942

IUPAC2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc(Br)c1O
InChIInChI=1S/C17H13BrN2O3/c1-23-14-9-10(8-12(18)16(14)21)6-7-15-19-13-5-3-2-4-11(13)17(22)20-15/h2-9,21H,1H3,(H,19,20,22)/b7-6+
InChIKeyYXJCCBPUJNOIPM-VOTSOKGWSA-N
MW373.21 g/mol
LogP3.57
Rot. Bonds3

About 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one

2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one (PubChem CID 135676942) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
PubChem CID135676942
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc(Br)c1O
InChIInChI=1S/C17H13BrN2O3/c1-23-14-9-10(8-12(18)16(14)21)6-7-15-19-13-5-3-2-4-11(13)17(22)20-15/h2-9,21H,1H3,(H,19,20,22)/b7-6+
InChIKeyYXJCCBPUJNOIPM-VOTSOKGWSA-N
XLogP3.57
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135650141
2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 135593934
2-[2-(4-ethoxy-3-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135413589
2-[(Z)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135643926
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135514039
methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate
CID 136732083
3-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 136904665
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one
CID 136721364
2-[2-(4-ethylphenyl)ethenyl]-3H-quinazolin-4-one
CID 135517947
6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 137197704
2-[(E)-2-(5-bromo-2-propoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135681127
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one (CID 135676942) is 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one is COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc(Br)c1O.
What is the InChIKey of 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one?
The InChIKey is YXJCCBPUJNOIPM-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-23-14-9-10(8-12(18)16(14)21)6-7-15-19-13-5-3-2-4-11(13)17(22)20-15/h2-9,21H,1H3,(H,19,20,22)/b7-6+.
What are the key properties of 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one?
2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one has a molecular weight of 373.21 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135676942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).