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

C28H24N4O5 — CID 126305840

IUPAC2-(1-benzofuran-2-yl)-3-[[2-(2,2-dimethylpropoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C28H24N4O5/c1-28(2,3)17-36-23-13-12-20(32(34)35)14-19(23)16-29-31-26(25-15-18-8-4-7-11-24(18)37-25)30-22-10-6-5-9-21(22)27(31)33/h4-16H,17H2,1-3H3
InChIKeyRMJAJHQEUWTZIJ-UHFFFAOYSA-N
MW496.52 g/mol
LogP6.03
Rot. Bonds6

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

2-(1-benzofuran-2-yl)-3-[[2-(2,2-dimethylpropoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126305840) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[2-(2,2-dimethylpropoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[[2-(2,2-dimethylpropoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
PubChem CID126305840
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name2-(1-benzofuran-2-yl)-3-[[2-(2,2-dimethylpropoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C28H24N4O5/c1-28(2,3)17-36-23-13-12-20(32(34)35)14-19(23)16-29-31-26(25-15-18-8-4-7-11-24(18)37-25)30-22-10-6-5-9-21(22)27(31)33/h4-16H,17H2,1-3H3
InChIKeyRMJAJHQEUWTZIJ-UHFFFAOYSA-N
XLogP6.03
TPSA112.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide
CID 126314405
ethyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate
CID 126305936
2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetamide
CID 126313879
2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126286308
2-(1-benzofuran-2-yl)-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126283789
2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126300262
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126282885
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-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126294108
2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126283122
2-(5-chloro-1-benzofuran-2-yl)-3-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126281665
2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126313626

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2-(2,2-dimethylpropoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2-(2,2-dimethylpropoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126305840) is 2-(1-benzofuran-2-yl)-3-[[2-(2,2-dimethylpropoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[2-(2,2-dimethylpropoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[2-(2,2-dimethylpropoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is CC(C)(C)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[2-(2,2-dimethylpropoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?
The InChIKey is RMJAJHQEUWTZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-28(2,3)17-36-23-13-12-20(32(34)35)14-19(23)16-29-31-26(25-15-18-8-4-7-11-24(18)37-25)30-22-10-6-5-9-21(22)27(31)33/h4-16H,17H2,1-3H3.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[[2-(2,2-dimethylpropoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?
2-(1-benzofuran-2-yl)-3-[[2-(2,2-dimethylpropoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 496.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[[2-(2,2-dimethylpropoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126305840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).