4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid

C13H15F2NO4 — CID 104759074

IUPAC4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid
SMILESCC(C)OCCNC(=O)c1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H15F2NO4/c1-7(2)20-4-3-16-12(17)8-5-10(14)11(15)6-9(8)13(18)19/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyMYRSLLZLUFZJSO-UHFFFAOYSA-N
MW287.26 g/mol
LogP1.82
Rot. Bonds6

About 4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid

4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid (PubChem CID 104759074) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid
PubChem CID104759074
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid
SMILESCC(C)OCCNC(=O)c1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H15F2NO4/c1-7(2)20-4-3-16-12(17)8-5-10(14)11(15)6-9(8)13(18)19/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyMYRSLLZLUFZJSO-UHFFFAOYSA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trifluoro-N-(2-propan-2-yloxyethyl)benzamide
CID 104578530
2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid
CID 83116283
2-(2-propan-2-yloxyethylcarbamoyl)pyridine-3-carboxylic acid
CID 104759073
5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid
CID 104763722
4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid
CID 107316553
4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid
CID 107214931
2,3-difluoro-N-(3-propan-2-yloxypropyl)benzamide
CID 62662327
4-bromo-2-hydroxy-N-(2-propan-2-yloxyethyl)benzamide
CID 113429309
5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
CID 110495256
6-methyl-4-oxo-N-(2-propan-2-yloxyethyl)-1H-pyridine-3-carboxamide
CID 104578609
4-(3-fluoro-4-hydroxyphenyl)-N-(2-propan-2-yloxyethyl)benzamide
CID 118785542

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid (CID 104759074) is 4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid is CC(C)OCCNC(=O)c1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid?
The InChIKey is MYRSLLZLUFZJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-7(2)20-4-3-16-12(17)8-5-10(14)11(15)6-9(8)13(18)19/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid?
4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid has a molecular weight of 287.26 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid is sourced from PubChem (CID 104759074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).