2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C30H19BrClN3O3 — CID 126298602

IUPAC2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C30H19BrClN3O3/c31-24-15-20(11-14-27(24)37-18-19-9-12-22(32)13-10-19)17-33-35-29(28-16-21-5-1-4-8-26(21)38-28)34-25-7-3-2-6-23(25)30(35)36/h1-17H,18H2
InChIKeyTVHJSLUAYOEEOH-UHFFFAOYSA-N
MW584.86 g/mol
LogP7.69
Rot. Bonds6

About 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126298602) has the molecular formula C30H19BrClN3O3 and a molecular weight of 584.86 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126298602
Molecular FormulaC30H19BrClN3O3
Molecular Weight584.86 g/mol
Exact Mass583.03
IUPAC Name2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C30H19BrClN3O3/c31-24-15-20(11-14-27(24)37-18-19-9-12-22(32)13-10-19)17-33-35-29(28-16-21-5-1-4-8-26(21)38-28)34-25-7-3-2-6-23(25)30(35)36/h1-17H,18H2
InChIKeyTVHJSLUAYOEEOH-UHFFFAOYSA-N
XLogP7.69
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.86
LogP ≤ 57.69
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

4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126310435
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298060
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126284882
2-(1-benzofuran-2-yl)-3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126302818
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-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126287368
2-(1-benzofuran-2-yl)-3-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126301804
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid
CID 126303614
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide
CID 126314186
2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile
CID 126294132
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126286722
3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126291231

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126298602) is 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is TVHJSLUAYOEEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BrClN3O3/c31-24-15-20(11-14-27(24)37-18-19-9-12-22(32)13-10-19)17-33-35-29(28-16-21-5-1-4-8-26(21)38-28)34-25-7-3-2-6-23(25)30(35)36/h1-17H,18H2.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 584.86 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126298602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).