5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid

C16H12F2O4 — CID 59193241

IUPAC5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid
SMILESCCC(=O)Oc1ccc(-c2cc(F)cc(F)c2)cc1C(=O)O
InChIInChI=1S/C16H12F2O4/c1-2-15(19)22-14-4-3-9(7-13(14)16(20)21)10-5-11(17)8-12(18)6-10/h3-8H,2H2,1H3,(H,20,21)
InChIKeyXYZKVTDOQIAOGV-UHFFFAOYSA-N
MW306.26 g/mol
LogP3.65
Rot. Bonds4

About 5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid

5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid (PubChem CID 59193241) has the molecular formula C16H12F2O4 and a molecular weight of 306.26 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid
PubChem CID59193241
Molecular FormulaC16H12F2O4
Molecular Weight306.26 g/mol
Exact Mass306.07
IUPAC Name5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid
SMILESCCC(=O)Oc1ccc(-c2cc(F)cc(F)c2)cc1C(=O)O
InChIInChI=1S/C16H12F2O4/c1-2-15(19)22-14-4-3-9(7-13(14)16(20)21)10-5-11(17)8-12(18)6-10/h3-8H,2H2,1H3,(H,20,21)
InChIKeyXYZKVTDOQIAOGV-UHFFFAOYSA-N
XLogP3.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 53.65
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

5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid
CID 59193347
4-(3,5-difluorophenyl)-2-methoxybenzoic acid
CID 53225906
(2,4-difluorophenyl) propanoate
CID 18525986
4-(3,5-difluorophenyl)-2-fluorobenzoic acid
CID 53211091
[2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate
CID 23174129
2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid
CID 122608425
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid
CID 22341898
2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
5-(4-fluorophenyl)-2-prop-2-enoxybenzoic acid
CID 21416446
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 69110371
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
CID 54154987
5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid
CID 144552933

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid?
The IUPAC name of 5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid (CID 59193241) is 5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid.
What is the SMILES notation for 5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid?
The canonical SMILES for 5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid is CCC(=O)Oc1ccc(-c2cc(F)cc(F)c2)cc1C(=O)O.
What is the InChIKey of 5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid?
The InChIKey is XYZKVTDOQIAOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O4/c1-2-15(19)22-14-4-3-9(7-13(14)16(20)21)10-5-11(17)8-12(18)6-10/h3-8H,2H2,1H3,(H,20,21).
What are the key properties of 5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid?
5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid has a molecular weight of 306.26 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid is sourced from PubChem (CID 59193241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).