2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C30H19BrFN3O3 — CID 126295396

IUPAC2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C30H19BrFN3O3/c31-22-9-14-27-21(15-22)16-28(38-27)29-34-26-4-2-1-3-25(26)30(36)35(29)33-17-19-7-12-24(13-8-19)37-18-20-5-10-23(32)11-6-20/h1-17H,18H2
InChIKeyLRTRZBKGIJMZQE-UHFFFAOYSA-N
MW568.40 g/mol
LogP7.17
Rot. Bonds6

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126295396) has the molecular formula C30H19BrFN3O3 and a molecular weight of 568.40 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126295396
Molecular FormulaC30H19BrFN3O3
Molecular Weight568.40 g/mol
Exact Mass567.06
IUPAC Name2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C30H19BrFN3O3/c31-22-9-14-27-21(15-22)16-28(38-27)29-34-26-4-2-1-3-25(26)30(36)35(29)33-17-19-7-12-24(13-8-19)37-18-20-5-10-23(32)11-6-20/h1-17H,18H2
InChIKeyLRTRZBKGIJMZQE-UHFFFAOYSA-N
XLogP7.17
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.40
LogP ≤ 57.17
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-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298122
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126312148
2-(5-bromo-1-benzofuran-2-yl)-3-[(4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126310006
2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126299238
2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294508
2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126289842
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126285572
2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126291193
2-(5-bromo-1-benzofuran-2-yl)-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126294107
3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126302235
2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126308053
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298060

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126295396) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is LRTRZBKGIJMZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BrFN3O3/c31-22-9-14-27-21(15-22)16-28(38-27)29-34-26-4-2-1-3-25(26)30(36)35(29)33-17-19-7-12-24(13-8-19)37-18-20-5-10-23(32)11-6-20/h1-17H,18H2.
What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 568.40 g/mol, XLogP of 7.17, 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-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126295396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).