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

C25H18N4O6 — CID 137068200

IUPAC2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C25H18N4O6/c1-2-34-21-12-15(11-19(23(21)30)29(32)33)14-26-28-24(22-13-16-7-3-6-10-20(16)35-22)27-18-9-5-4-8-17(18)25(28)31/h3-14,30H,2H2,1H3
InChIKeyXBNQMFVAJISSIH-UHFFFAOYSA-N
MW470.44 g/mol
LogP4.70
Rot. Bonds6

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

2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 137068200) has the molecular formula C25H18N4O6 and a molecular weight of 470.44 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
PubChem CID137068200
Molecular FormulaC25H18N4O6
Molecular Weight470.44 g/mol
Exact Mass470.12
IUPAC Name2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C25H18N4O6/c1-2-34-21-12-15(11-19(23(21)30)29(32)33)14-26-28-24(22-13-16-7-3-6-10-20(16)35-22)27-18-9-5-4-8-17(18)25(28)31/h3-14,30H,2H2,1H3
InChIKeyXBNQMFVAJISSIH-UHFFFAOYSA-N
XLogP4.70
TPSA132.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
CID 126305114
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
CID 126291046
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]acetamide
CID 126294245
3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126285988
ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
CID 126293851
3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 137036391
2-(1-benzofuran-2-yl)-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126284782
2-(1-benzofuran-2-yl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 137125802
2-(5-bromo-1-benzofuran-2-yl)-3-[(3-ethoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126282159
2-(5-chloro-1-benzofuran-2-yl)-3-[(3-ethoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126295639
2-(1-benzofuran-2-yl)-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126294094
2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126304808

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (CID 137068200) is 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
The InChIKey is XBNQMFVAJISSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O6/c1-2-34-21-12-15(11-19(23(21)30)29(32)33)14-26-28-24(22-13-16-7-3-6-10-20(16)35-22)27-18-9-5-4-8-17(18)25(28)31/h3-14,30H,2H2,1H3.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 470.44 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 137068200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).