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

C23H13ClN4O5 — CID 126297539

IUPAC2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H13ClN4O5/c24-15-5-8-20-13(9-15)11-21(33-20)22-26-18-4-2-1-3-17(18)23(30)27(22)25-12-14-10-16(29)6-7-19(14)28(31)32/h1-12,29H
InChIKeyPQERCFLZIIIJPP-UHFFFAOYSA-N
MW460.83 g/mol
LogP4.96
Rot. Bonds4

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

2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 126297539) has the molecular formula C23H13ClN4O5 and a molecular weight of 460.83 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one
PubChem CID126297539
Molecular FormulaC23H13ClN4O5
Molecular Weight460.83 g/mol
Exact Mass460.06
IUPAC Name2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H13ClN4O5/c24-15-5-8-20-13(9-15)11-21(33-20)22-26-18-4-2-1-3-17(18)23(30)27(22)25-12-14-10-16(29)6-7-19(14)28(31)32/h1-12,29H
InChIKeyPQERCFLZIIIJPP-UHFFFAOYSA-N
XLogP4.96
TPSA123.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.83
LogP ≤ 54.96
H-Bond Donors ≤ 51
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

3-(benzylideneamino)-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126310077
2-(5-chloro-1-benzofuran-2-yl)-3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126310987
2-(5-chloro-1-benzofuran-2-yl)-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126299513
3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126284548
2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
CID 126288260
3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126309804
(2R)-2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126284285
2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
CID 126314126
2-(5-chloro-1-benzofuran-2-yl)-3-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126281665
2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126308186
3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126290257
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126286207

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one (CID 126297539) is 2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one?
The InChIKey is PQERCFLZIIIJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN4O5/c24-15-5-8-20-13(9-15)11-21(33-20)22-26-18-4-2-1-3-17(18)23(30)27(22)25-12-14-10-16(29)6-7-19(14)28(31)32/h1-12,29H.
What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one?
2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 460.83 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126297539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).