3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid

C15H12FNO4 — CID 900818

IUPAC3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1cccc(C(=O)O)c1)Nc1ccc(F)cc1
InChIInChI=1S/C15H12FNO4/c16-11-4-6-12(7-5-11)17-14(18)9-21-13-3-1-2-10(8-13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKeyJVQKBINYWGCYFM-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.54
Rot. Bonds5

About 3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid

3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid (PubChem CID 900818) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
PubChem CID900818
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1cccc(C(=O)O)c1)Nc1ccc(F)cc1
InChIInChI=1S/C15H12FNO4/c16-11-4-6-12(7-5-11)17-14(18)9-21-13-3-1-2-10(8-13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKeyJVQKBINYWGCYFM-UHFFFAOYSA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid
CID 45417235
N-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]propanamide
CID 18870253
2-[3-[(4-fluorophenyl)carbamoyl]phenoxy]acetic acid
CID 28762936
2-(3-fluorophenoxy)-N-phenylacetamide
CID 2709732
3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707298
N-(4-acetamidophenyl)-2-(3-acetylphenoxy)acetamide
CID 2627260
4-[[2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetyl]amino]benzoic acid
CID 18870384
N-(4-fluorophenyl)-2-[3-[(E)-hydroxyiminomethyl]phenoxy]acetamide
CID 124551098
methyl 4-[[2-(3-fluorophenoxy)acetyl]amino]benzoate
CID 7834630
N-[4-[(4-fluorophenyl)methylamino]phenyl]-2-phenoxyacetamide
CID 112982473
2-(3-acetylphenoxy)-N-(4-methylphenyl)acetamide
CID 2616941
3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 3976698

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid (CID 900818) is 3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid is O=C(COc1cccc(C(=O)O)c1)Nc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid?
The InChIKey is JVQKBINYWGCYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c16-11-4-6-12(7-5-11)17-14(18)9-21-13-3-1-2-10(8-13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20).
What are the key properties of 3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid?
3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid has a molecular weight of 289.26 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 900818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).