[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate

C22H13ClNO6- — CID 163174521

IUPAC[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1)C2=O)c1cccc(N([O-])O)c1
InChIInChI=1S/C22H13ClNO6/c23-15-6-4-13(5-7-15)10-20-21(25)18-9-8-17(12-19(18)30-20)29-22(26)14-2-1-3-16(11-14)24(27)28/h1-12,27H/q-1
InChIKeyZYCSMNWRMAFNIN-UHFFFAOYSA-N
MW422.80 g/mol
LogP4.87
Rot. Bonds4

About [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate

[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate (PubChem CID 163174521) has the molecular formula C22H13ClNO6- and a molecular weight of 422.80 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate
PubChem CID163174521
Molecular FormulaC22H13ClNO6-
Molecular Weight422.80 g/mol
Exact Mass422.04
IUPAC Name[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1)C2=O)c1cccc(N([O-])O)c1
InChIInChI=1S/C22H13ClNO6/c23-15-6-4-13(5-7-15)10-20-21(25)18-9-8-17(12-19(18)30-20)29-22(26)14-2-1-3-16(11-14)24(27)28/h1-12,27H/q-1
InChIKeyZYCSMNWRMAFNIN-UHFFFAOYSA-N
XLogP4.87
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.80
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate
CID 163136137
[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6229008
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 2022079
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate
CID 5264330
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 19260808
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 18835906
[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 4551297
[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2024380
[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2020684
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate (CID 163174521) is [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate is O=C(Oc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1)C2=O)c1cccc(N([O-])O)c1.
What is the InChIKey of [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate?
The InChIKey is ZYCSMNWRMAFNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClNO6/c23-15-6-4-13(5-7-15)10-20-21(25)18-9-8-17(12-19(18)30-20)29-22(26)14-2-1-3-16(11-14)24(27)28/h1-12,27H/q-1.
What are the key properties of [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate?
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate has a molecular weight of 422.80 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate is sourced from PubChem (CID 163174521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).