2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid

C16H11ClFN3O5 — CID 155737891

IUPAC2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
SMILESO=C(Cn1c(-c2ccc(Cl)c(O)c2F)nc2c(C(=O)O)cccc21)NO
InChIInChI=1S/C16H11ClFN3O5/c17-9-5-4-7(12(18)14(9)23)15-19-13-8(16(24)25)2-1-3-10(13)21(15)6-11(22)20-26/h1-5,23,26H,6H2,(H,20,22)(H,24,25)
InChIKeyHZAPZMCUNNFJIX-UHFFFAOYSA-N
MW379.73 g/mol
LogP2.40
Rot. Bonds4

About 2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid

2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid (PubChem CID 155737891) has the molecular formula C16H11ClFN3O5 and a molecular weight of 379.73 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
PubChem CID155737891
Molecular FormulaC16H11ClFN3O5
Molecular Weight379.73 g/mol
Exact Mass379.04
IUPAC Name2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
SMILESO=C(Cn1c(-c2ccc(Cl)c(O)c2F)nc2c(C(=O)O)cccc21)NO
InChIInChI=1S/C16H11ClFN3O5/c17-9-5-4-7(12(18)14(9)23)15-19-13-8(16(24)25)2-1-3-10(13)21(15)6-11(22)20-26/h1-5,23,26H,6H2,(H,20,22)(H,24,25)
InChIKeyHZAPZMCUNNFJIX-UHFFFAOYSA-N
XLogP2.40
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(hydroxyamino)-2-oxoethyl]benzimidazol-2-yl]benzoic acid
CID 155737900
1-(3-chloro-2-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115542746
2-(4-carboxy-1-methylbenzimidazol-2-yl)-1-methylbenzimidazole-4-carboxylic acid;platinum
CID 91868096
2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide
CID 17033179
2-cyclopropyl-1-[2-(ethylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
CID 115543126
1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 113332333
2-propan-2-yl-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxylic acid
CID 115542946
2-methyl-1-(2-morpholin-4-ylethyl)benzimidazole-4-carboxylic acid
CID 115542771
2-tert-butyl-1-(2-methoxy-2-oxoethyl)benzimidazole-4-carboxylic acid
CID 115542843
1-(3-chloro-5-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 107368789
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115542757

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid (CID 155737891) is 2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid is O=C(Cn1c(-c2ccc(Cl)c(O)c2F)nc2c(C(=O)O)cccc21)NO.
What is the InChIKey of 2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid?
The InChIKey is HZAPZMCUNNFJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O5/c17-9-5-4-7(12(18)14(9)23)15-19-13-8(16(24)25)2-1-3-10(13)21(15)6-11(22)20-26/h1-5,23,26H,6H2,(H,20,22)(H,24,25).
What are the key properties of 2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid?
2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid has a molecular weight of 379.73 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-3-hydroxyphenyl)-1-[2-(hydroxyamino)-2-oxoethyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 155737891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).