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

C12H13F2NO4 — CID 112729277

IUPAC2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid
SMILESCOCCCC(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C12H13F2NO4/c1-19-4-2-3-11(16)15-10-5-7(12(17)18)8(13)6-9(10)14/h5-6H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyZSKLFZZUVXDXML-UHFFFAOYSA-N
MW273.23 g/mol
LogP2.03
Rot. Bonds6

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

2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid (PubChem CID 112729277) has the molecular formula C12H13F2NO4 and a molecular weight of 273.23 g/mol. Its IUPAC name is 2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid
PubChem CID112729277
Molecular FormulaC12H13F2NO4
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid
SMILESCOCCCC(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C12H13F2NO4/c1-19-4-2-3-11(16)15-10-5-7(12(17)18)8(13)6-9(10)14/h5-6H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyZSKLFZZUVXDXML-UHFFFAOYSA-N
XLogP2.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 52.03
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

5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid
CID 43696525
5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid
CID 55203672
5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid
CID 43696510
5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
CID 63679678
5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid
CID 79472946
N-(2-amino-4-fluorophenyl)-4-methoxybutanamide
CID 16785231
5-(5-carbamoyl-2,4-difluoroanilino)-5-oxopentanoic acid
CID 60942030
4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid
CID 54868061
5-(5-aminohexanoylamino)-2,4-difluorobenzamide
CID 82848894
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
N-(2-aminophenyl)-4-methoxybutanamide;hydrochloride
CID 119422032
2-(4-ethoxybutanoylamino)-4-fluorobenzoic acid
CID 78980396

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid?
The IUPAC name of 2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid (CID 112729277) is 2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid?
The canonical SMILES for 2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid is COCCCC(=O)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid?
The InChIKey is ZSKLFZZUVXDXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-19-4-2-3-11(16)15-10-5-7(12(17)18)8(13)6-9(10)14/h5-6H,2-4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid?
2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid has a molecular weight of 273.23 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid is sourced from PubChem (CID 112729277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).