2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid

C16H13FO4 — CID 142686399

IUPAC2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid
SMILESCC(=O)Oc1ccc(-c2ccc(C)cc2F)cc1C(=O)O
InChIInChI=1S/C16H13FO4/c1-9-3-5-12(14(17)7-9)11-4-6-15(21-10(2)18)13(8-11)16(19)20/h3-8H,1-2H3,(H,19,20)
InChIKeyQOLFCZQLAUTYFG-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.42
Rot. Bonds3

About 2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid

2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid (PubChem CID 142686399) has the molecular formula C16H13FO4 and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid.

Molecular Properties

Compound Name2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid
PubChem CID142686399
Molecular FormulaC16H13FO4
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Name2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid
SMILESCC(=O)Oc1ccc(-c2ccc(C)cc2F)cc1C(=O)O
InChIInChI=1S/C16H13FO4/c1-9-3-5-12(14(17)7-9)11-4-6-15(21-10(2)18)13(8-11)16(19)20/h3-8H,1-2H3,(H,19,20)
InChIKeyQOLFCZQLAUTYFG-UHFFFAOYSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid
CID 144552933
2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid
CID 122608425
[4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate
CID 123921466
2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid
CID 11763391
phenyl 2-acetyloxy-5-methylbenzoate
CID 139745245
2-acetyloxy-5-aminobenzoic acid
CID 13140652
2-fluoro-4-(2-fluoro-5-methylphenyl)benzoic acid
CID 53211098
2-aminooxy-5-methylbenzoic acid
CID 154678313
2-acetyloxy-5-pyridin-3-ylbenzoic acid
CID 66990214
5-(2,4-difluorophenyl)-2-fluorobenzoic acid
CID 53211194
2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid
CID 122608429

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid?
The IUPAC name of 2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid (CID 142686399) is 2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid.
What is the SMILES notation for 2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid?
The canonical SMILES for 2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid is CC(=O)Oc1ccc(-c2ccc(C)cc2F)cc1C(=O)O.
What is the InChIKey of 2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid?
The InChIKey is QOLFCZQLAUTYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4/c1-9-3-5-12(14(17)7-9)11-4-6-15(21-10(2)18)13(8-11)16(19)20/h3-8H,1-2H3,(H,19,20).
What are the key properties of 2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid?
2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid has a molecular weight of 288.27 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid is sourced from PubChem (CID 142686399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).