4-fluoro-2-(3-phenylpropoxy)benzoic acid

C16H15FO3 — CID 107014329

IUPAC4-fluoro-2-(3-phenylpropoxy)benzoic acid
SMILESO=C(O)c1ccc(F)cc1OCCCc1ccccc1
InChIInChI=1S/C16H15FO3/c17-13-8-9-14(16(18)19)15(11-13)20-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,19)
InChIKeyHBEFYGKNSRMJLK-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.54
Rot. Bonds6

About 4-fluoro-2-(3-phenylpropoxy)benzoic acid

4-fluoro-2-(3-phenylpropoxy)benzoic acid (PubChem CID 107014329) has the molecular formula C16H15FO3 and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-fluoro-2-(3-phenylpropoxy)benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-(3-phenylpropoxy)benzoic acid
PubChem CID107014329
Molecular FormulaC16H15FO3
Molecular Weight274.29 g/mol
Exact Mass274.10
IUPAC Name4-fluoro-2-(3-phenylpropoxy)benzoic acid
SMILESO=C(O)c1ccc(F)cc1OCCCc1ccccc1
InChIInChI=1S/C16H15FO3/c17-13-8-9-14(16(18)19)15(11-13)20-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,19)
InChIKeyHBEFYGKNSRMJLK-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-(3-phenylpropoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-[(3-fluorophenyl)methoxy]benzoic acid
CID 107014381
4-fluoro-2-(fluoromethoxy)benzoic acid
CID 175294892
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
potassium trifluoro-[5-fluoro-2-(3-phenylpropoxy)phenyl]boranuide
CID 113233035
2-[5-fluoro-2-(3-phenylpropoxy)phenyl]ethanamine
CID 107699954
2-[(2-ethoxyphenyl)methoxy]-4-fluorobenzoic acid
CID 107014311
2-[2-(3,5-difluorophenoxy)ethoxy]benzoic acid
CID 62785009
1-(2,4-difluorophenyl)-4-phenylbutan-1-one
CID 63084036
4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 107014268
2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116
3,4-bis(6-phenylhexoxy)phthalic acid
CID 139784048

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-phenylpropoxy)benzoic acid?
The IUPAC name of 4-fluoro-2-(3-phenylpropoxy)benzoic acid (CID 107014329) is 4-fluoro-2-(3-phenylpropoxy)benzoic acid.
What is the SMILES notation for 4-fluoro-2-(3-phenylpropoxy)benzoic acid?
The canonical SMILES for 4-fluoro-2-(3-phenylpropoxy)benzoic acid is O=C(O)c1ccc(F)cc1OCCCc1ccccc1.
What is the InChIKey of 4-fluoro-2-(3-phenylpropoxy)benzoic acid?
The InChIKey is HBEFYGKNSRMJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO3/c17-13-8-9-14(16(18)19)15(11-13)20-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,19).
What are the key properties of 4-fluoro-2-(3-phenylpropoxy)benzoic acid?
4-fluoro-2-(3-phenylpropoxy)benzoic acid has a molecular weight of 274.29 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-phenylpropoxy)benzoic acid is sourced from PubChem (CID 107014329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).