2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid

C16H13FO4 — CID 54419547

IUPAC2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid
SMILESO=C(CCc1ccc(F)cc1)Oc1ccccc1C(=O)O
InChIInChI=1S/C16H13FO4/c17-12-8-5-11(6-9-12)7-10-15(18)21-14-4-2-1-3-13(14)16(19)20/h1-6,8-9H,7,10H2,(H,19,20)
InChIKeyVZUVIFHMHWWVNW-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.06
Rot. Bonds5

About 2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid

2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid (PubChem CID 54419547) has the molecular formula C16H13FO4 and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid
PubChem CID54419547
Molecular FormulaC16H13FO4
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Name2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid
SMILESO=C(CCc1ccc(F)cc1)Oc1ccccc1C(=O)O
InChIInChI=1S/C16H13FO4/c17-12-8-5-11(6-9-12)7-10-15(18)21-14-4-2-1-3-13(14)16(19)20/h1-6,8-9H,7,10H2,(H,19,20)
InChIKeyVZUVIFHMHWWVNW-UHFFFAOYSA-N
XLogP3.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.06
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

(4-fluorophenyl) 3-phenylpropanoate
CID 562084
5-chloro-2-(3-phenylpropanoyloxy)benzoic acid
CID 54854781
2-[2-(4-fluorophenyl)ethyl]benzoic acid
CID 22015801
2-pent-4-ynoyloxybenzoic acid
CID 102103657
2-(6-bromohexanoyloxy)benzoic acid
CID 91612936
2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
CID 123878654
2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid
CID 174418504
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
(4-fluorophenyl) 3-(4-methylphenyl)propanoate
CID 19220615
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553372
2-(2-ethoxyacetyl)oxybenzoic acid
CID 163885904
(2-chlorophenyl) 3-(3-fluorophenyl)propanoate
CID 78829873

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid (CID 54419547) is 2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid is O=C(CCc1ccc(F)cc1)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid?
The InChIKey is VZUVIFHMHWWVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4/c17-12-8-5-11(6-9-12)7-10-15(18)21-14-4-2-1-3-13(14)16(19)20/h1-6,8-9H,7,10H2,(H,19,20).
What are the key properties of 2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid?
2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid has a molecular weight of 288.27 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid is sourced from PubChem (CID 54419547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).