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

C30H28BrN3O4 — CID 126286308

IUPAC2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(C)(C)C
InChIInChI=1S/C30H28BrN3O4/c1-5-36-25-15-20(22(31)16-26(25)37-18-30(2,3)4)17-32-34-28(27-14-19-10-6-9-13-24(19)38-27)33-23-12-8-7-11-21(23)29(34)35/h6-17H,5,18H2,1-4H3
InChIKeyJRUWEXVEIDODNW-UHFFFAOYSA-N
MW574.48 g/mol
LogP7.28
Rot. Bonds7

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

2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126286308) has the molecular formula C30H28BrN3O4 and a molecular weight of 574.48 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
PubChem CID126286308
Molecular FormulaC30H28BrN3O4
Molecular Weight574.48 g/mol
Exact Mass573.13
IUPAC Name2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(C)(C)C
InChIInChI=1S/C30H28BrN3O4/c1-5-36-25-15-20(22(31)16-26(25)37-18-30(2,3)4)17-32-34-28(27-14-19-10-6-9-13-24(19)38-27)33-23-12-8-7-11-21(23)29(34)35/h6-17H,5,18H2,1-4H3
InChIKeyJRUWEXVEIDODNW-UHFFFAOYSA-N
XLogP7.28
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126289584
(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-[[3-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126314817
3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126282077
2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126310492
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126313993
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126303140
2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126302353
2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126285178
2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126287462
methyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate
CID 126312060
2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126299199

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (CID 126286308) is 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(C)(C)C.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is JRUWEXVEIDODNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN3O4/c1-5-36-25-15-20(22(31)16-26(25)37-18-30(2,3)4)17-32-34-28(27-14-19-10-6-9-13-24(19)38-27)33-23-12-8-7-11-21(23)29(34)35/h6-17H,5,18H2,1-4H3.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?
2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 574.48 g/mol, XLogP of 7.28, 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-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126286308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).