3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

C23H13BrClN3O3 — CID 137036436

IUPAC3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C23H13BrClN3O3/c24-17-9-13(5-7-19(17)29)12-26-28-22(27-18-4-2-1-3-16(18)23(28)30)21-11-14-10-15(25)6-8-20(14)31-21/h1-12,29H
InChIKeyIHCSJRAOLXUHTD-UHFFFAOYSA-N
MW494.73 g/mol
LogP5.81
Rot. Bonds3

About 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 137036436) has the molecular formula C23H13BrClN3O3 and a molecular weight of 494.73 g/mol. Its IUPAC name is 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
PubChem CID137036436
Molecular FormulaC23H13BrClN3O3
Molecular Weight494.73 g/mol
Exact Mass492.98
IUPAC Name3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C23H13BrClN3O3/c24-17-9-13(5-7-19(17)29)12-26-28-22(27-18-4-2-1-3-16(18)23(28)30)21-11-14-10-15(25)6-8-20(14)31-21/h1-12,29H
InChIKeyIHCSJRAOLXUHTD-UHFFFAOYSA-N
XLogP5.81
TPSA80.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.73
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 137036382
3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126296329
3-(benzylideneamino)-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126310077
(2R)-2-[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126299825
2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126287368
3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 137089892
3-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126301546
2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one
CID 126289730
4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126310435
3-[(4-bromothiophen-2-yl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126287660
3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126295555
3-[(3-bromo-5-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126307914

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?
The IUPAC name of 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 137036436) is 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?
The canonical SMILES for 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(O)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?
The InChIKey is IHCSJRAOLXUHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrClN3O3/c24-17-9-13(5-7-19(17)29)12-26-28-22(27-18-4-2-1-3-16(18)23(28)30)21-11-14-10-15(25)6-8-20(14)31-21/h1-12,29H.
What are the key properties of 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?
3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 494.73 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 137036436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).