2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one

C23H13ClN4O4 — CID 126299293

IUPAC2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H13ClN4O4/c24-17-10-9-14(11-19(17)28(30)31)13-25-27-22(21-12-15-5-1-4-8-20(15)32-21)26-18-7-3-2-6-16(18)23(27)29/h1-13H
InChIKeyJFHBGUFVAOTQEA-UHFFFAOYSA-N
MW444.83 g/mol
LogP5.25
Rot. Bonds4

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

2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 126299293) has the molecular formula C23H13ClN4O4 and a molecular weight of 444.83 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one
PubChem CID126299293
Molecular FormulaC23H13ClN4O4
Molecular Weight444.83 g/mol
Exact Mass444.06
IUPAC Name2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H13ClN4O4/c24-17-10-9-14(11-19(17)28(30)31)13-25-27-22(21-12-15-5-1-4-8-20(15)32-21)26-18-7-3-2-6-16(18)23(27)29/h1-13H
InChIKeyJFHBGUFVAOTQEA-UHFFFAOYSA-N
XLogP5.25
TPSA103.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.83
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126298689
2-(1-benzofuran-2-yl)-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126294094
methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126309674
methyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126309671
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126308695
2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 137068200
2-(1-benzofuran-2-yl)-3-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126306321
2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126296286
2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126296914
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]acetamide
CID 126294245
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid
CID 126313212
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126300197

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one (CID 126299293) is 2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one?
The InChIKey is JFHBGUFVAOTQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN4O4/c24-17-10-9-14(11-19(17)28(30)31)13-25-27-22(21-12-15-5-1-4-8-20(15)32-21)26-18-7-3-2-6-16(18)23(27)29/h1-13H.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one?
2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 444.83 g/mol, XLogP of 5.25, 4 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-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126299293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).