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

C24H15BrClN3O3 — CID 126296329

IUPAC3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
SMILESCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C24H15BrClN3O3/c1-31-21-8-6-14(10-18(21)25)13-27-29-23(28-19-5-3-2-4-17(19)24(29)30)22-12-15-11-16(26)7-9-20(15)32-22/h2-13H,1H3
InChIKeyREBISPMCGVSXDY-UHFFFAOYSA-N
MW508.76 g/mol
LogP6.12
Rot. Bonds4

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

3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126296329) has the molecular formula C24H15BrClN3O3 and a molecular weight of 508.76 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
PubChem CID126296329
Molecular FormulaC24H15BrClN3O3
Molecular Weight508.76 g/mol
Exact Mass507.00
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
SMILESCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C24H15BrClN3O3/c1-31-21-8-6-14(10-18(21)25)13-27-29-23(28-19-5-3-2-4-17(19)24(29)30)22-12-15-11-16(26)7-9-20(15)32-22/h2-13H,1H3
InChIKeyREBISPMCGVSXDY-UHFFFAOYSA-N
XLogP6.12
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.76
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126304666
(2R)-2-[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126299825
3-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126301546
3-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126314389
3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 137036436
3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126295555
2-(5-chloro-1-benzofuran-2-yl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126302330
4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126310435
3-(benzylideneamino)-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126310077
2-(5-chloro-1-benzofuran-2-yl)-3-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126287592
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126286722
2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126292189

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126296329) is 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?
The InChIKey is REBISPMCGVSXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrClN3O3/c1-31-21-8-6-14(10-18(21)25)13-27-29-23(28-19-5-3-2-4-17(19)24(29)30)22-12-15-11-16(26)7-9-20(15)32-22/h2-13H,1H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?
3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 508.76 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126296329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).