4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid

C13H15F2NO4 — CID 107316553

IUPAC4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1C(=O)NCCCCCO
InChIInChI=1S/C13H15F2NO4/c14-10-6-8(9(13(19)20)7-11(10)15)12(18)16-4-2-1-3-5-17/h6-7,17H,1-5H2,(H,16,18)(H,19,20)
InChIKeyOITOWSMVPSGLIX-UHFFFAOYSA-N
MW287.26 g/mol
LogP1.56
Rot. Bonds7

About 4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid

4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid (PubChem CID 107316553) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid
PubChem CID107316553
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1C(=O)NCCCCCO
InChIInChI=1S/C13H15F2NO4/c14-10-6-8(9(13(19)20)7-11(10)15)12(18)16-4-2-1-3-5-17/h6-7,17H,1-5H2,(H,16,18)(H,19,20)
InChIKeyOITOWSMVPSGLIX-UHFFFAOYSA-N
XLogP1.56
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2,5-difluoro-N-(5-hydroxypentyl)benzamide
CID 107318738
2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid
CID 83116283
2,3,4-trifluoro-N-(5-hydroxypentyl)benzamide
CID 108797326
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
5-fluoro-N-(6-hydroxyhexyl)-2-methylbenzamide
CID 103919616
4-bromo-2-fluoro-N-(4-hydroxybutyl)benzamide
CID 106842307
2-bromo-3-fluoro-N-(5-hydroxypentyl)benzamide
CID 107317884
3-amino-2,5-difluoro-N-(6-hydroxyhexyl)benzamide
CID 107843161
4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid
CID 104759074
3-fluoro-N-(5-hydroxypentyl)pyridine-4-carboxamide
CID 107317148
2-fluoro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 113351832
5-fluoro-2-hydroxy-N-(4-hydroxybutyl)benzamide
CID 106843460

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid (CID 107316553) is 4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid is O=C(O)c1cc(F)c(F)cc1C(=O)NCCCCCO.
What is the InChIKey of 4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid?
The InChIKey is OITOWSMVPSGLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c14-10-6-8(9(13(19)20)7-11(10)15)12(18)16-4-2-1-3-5-17/h6-7,17H,1-5H2,(H,16,18)(H,19,20).
What are the key properties of 4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid?
4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid has a molecular weight of 287.26 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid is sourced from PubChem (CID 107316553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).