2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

C28H20BrN3O4 — CID 126289584

IUPAC2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1cc(Br)c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OCC
InChIInChI=1S/C28H20BrN3O4/c1-3-13-35-25-16-21(29)19(15-24(25)34-4-2)17-30-32-27(26-14-18-9-5-8-12-23(18)36-26)31-22-11-7-6-10-20(22)28(32)33/h1,5-12,14-17H,4,13H2,2H3
InChIKeyIXNPOXYRQSZDOC-UHFFFAOYSA-N
MW542.39 g/mol
LogP5.87
Rot. Bonds7

About 2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126289584) has the molecular formula C28H20BrN3O4 and a molecular weight of 542.39 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126289584
Molecular FormulaC28H20BrN3O4
Molecular Weight542.39 g/mol
Exact Mass541.06
IUPAC Name2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1cc(Br)c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OCC
InChIInChI=1S/C28H20BrN3O4/c1-3-13-35-25-16-21(29)19(15-24(25)34-4-2)17-30-32-27(26-14-18-9-5-8-12-23(18)36-26)31-22-11-7-6-10-20(22)28(32)33/h1,5-12,14-17H,4,13H2,2H3
InChIKeyIXNPOXYRQSZDOC-UHFFFAOYSA-N
XLogP5.87
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.39
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one with MolForge

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Related Compounds

2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126286308
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid
CID 126314475
2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126310492
2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
CID 126289733
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126303140
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126313993
2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126302353
2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126299199
2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126287462
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile
CID 126292272
3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
CID 71833854
2-[[5-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126313793

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (CID 126289584) is 2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is C#CCOc1cc(Br)c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OCC.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is IXNPOXYRQSZDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrN3O4/c1-3-13-35-25-16-21(29)19(15-24(25)34-4-2)17-30-32-27(26-14-18-9-5-8-12-23(18)36-26)31-22-11-7-6-10-20(22)28(32)33/h1,5-12,14-17H,4,13H2,2H3.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 542.39 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126289584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).