2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one

C30H18BrCl2N3O3 — CID 126299238

IUPAC2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Cl)c(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C30H18BrCl2N3O3/c31-21-10-11-26-20(14-21)15-27(39-26)29-35-25-9-5-4-8-22(25)30(37)36(29)34-16-19-12-23(32)28(24(33)13-19)38-17-18-6-2-1-3-7-18/h1-16H,17H2
InChIKeyGYXFBEXVKUWLFD-UHFFFAOYSA-N
MW619.30 g/mol
LogP8.34
Rot. Bonds6

About 2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126299238) has the molecular formula C30H18BrCl2N3O3 and a molecular weight of 619.30 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126299238
Molecular FormulaC30H18BrCl2N3O3
Molecular Weight619.30 g/mol
Exact Mass616.99
IUPAC Name2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Cl)c(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C30H18BrCl2N3O3/c31-21-10-11-26-20(14-21)15-27(39-26)29-35-25-9-5-4-8-22(25)30(37)36(29)34-16-19-12-23(32)28(24(33)13-19)38-17-18-6-2-1-3-7-18/h1-16H,17H2
InChIKeyGYXFBEXVKUWLFD-UHFFFAOYSA-N
XLogP8.34
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.30
LogP ≤ 58.34
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

2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294508
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126287226
2-(1-benzofuran-2-yl)-3-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126301804
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126313844
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126283739
2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298122
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126300197
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126299404
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126302846
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one
CID 126305653
(2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]propanoic acid
CID 126299456
2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126287368

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one (CID 126299238) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Cl)c(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is GYXFBEXVKUWLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrCl2N3O3/c31-21-10-11-26-20(14-21)15-27(39-26)29-35-25-9-5-4-8-22(25)30(37)36(29)34-16-19-12-23(32)28(24(33)13-19)38-17-18-6-2-1-3-7-18/h1-16H,17H2.
What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 619.30 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126299238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).