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

C22H13FNO6- — CID 163136137

IUPAC[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1ccccc1F)C2=O)c1cccc(N([O-])O)c1
InChIInChI=1S/C22H13FNO6/c23-18-7-2-1-4-13(18)11-20-21(25)17-9-8-16(12-19(17)30-20)29-22(26)14-5-3-6-15(10-14)24(27)28/h1-12,27H/q-1
InChIKeyWDCWJGFDQWOFQE-UHFFFAOYSA-N
MW406.35 g/mol
LogP4.35
Rot. Bonds4

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

[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate (PubChem CID 163136137) has the molecular formula C22H13FNO6- and a molecular weight of 406.35 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate
PubChem CID163136137
Molecular FormulaC22H13FNO6-
Molecular Weight406.35 g/mol
Exact Mass406.07
IUPAC Name[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1ccccc1F)C2=O)c1cccc(N([O-])O)c1
InChIInChI=1S/C22H13FNO6/c23-18-7-2-1-4-13(18)11-20-21(25)17-9-8-16(12-19(17)30-20)29-22(26)14-5-3-6-15(10-14)24(27)28/h1-12,27H/q-1
InChIKeyWDCWJGFDQWOFQE-UHFFFAOYSA-N
XLogP4.35
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 54.35
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-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate
CID 163174521
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5264821
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3601167
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 3984312
[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
CID 3840251
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 3278356
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 3984008
2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6227020
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 5264393

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate?
The IUPAC name of [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate (CID 163136137) is [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate?
The canonical SMILES for [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate is O=C(Oc1ccc2c(c1)OC(=Cc1ccccc1F)C2=O)c1cccc(N([O-])O)c1.
What is the InChIKey of [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate?
The InChIKey is WDCWJGFDQWOFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FNO6/c23-18-7-2-1-4-13(18)11-20-21(25)17-9-8-16(12-19(17)30-20)29-22(26)14-5-3-6-15(10-14)24(27)28/h1-12,27H/q-1.
What are the key properties of [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate?
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate has a molecular weight of 406.35 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate is sourced from PubChem (CID 163136137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).