3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid

C16H13FO2 — CID 67697446

IUPAC3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid
SMILESC=CCc1ccc(-c2ccc(C(=O)O)cc2F)cc1
InChIInChI=1S/C16H13FO2/c1-2-3-11-4-6-12(7-5-11)14-9-8-13(16(18)19)10-15(14)17/h2,4-10H,1,3H2,(H,18,19)
InChIKeyIODGLTIAUKEHRH-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.92
Rot. Bonds4

About 3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid

3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid (PubChem CID 67697446) has the molecular formula C16H13FO2 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid
PubChem CID67697446
Molecular FormulaC16H13FO2
Molecular Weight256.28 g/mol
Exact Mass256.09
IUPAC Name3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid
SMILESC=CCc1ccc(-c2ccc(C(=O)O)cc2F)cc1
InChIInChI=1S/C16H13FO2/c1-2-3-11-4-6-12(7-5-11)14-9-8-13(16(18)19)10-15(14)17/h2,4-10H,1,3H2,(H,18,19)
InChIKeyIODGLTIAUKEHRH-UHFFFAOYSA-N
XLogP3.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(4-formylphenyl)benzoic acid
CID 53225174
4-(4-aminophenyl)-3-fluorobenzoic acid
CID 166791377
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene
CID 69096700
1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione
CID 67848404
3,5-difluoro-4-prop-2-enylbenzoic acid
CID 13075320
4-(4-bromo-2-fluorophenyl)benzoic acid
CID 54325449
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
1-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]ethanone
CID 67854442
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid
CID 115503073
2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 70178857
5-prop-2-enylbenzene-1,3-dicarboxylic acid
CID 22022689

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid (CID 67697446) is 3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid is C=CCc1ccc(-c2ccc(C(=O)O)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid?
The InChIKey is IODGLTIAUKEHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO2/c1-2-3-11-4-6-12(7-5-11)14-9-8-13(16(18)19)10-15(14)17/h2,4-10H,1,3H2,(H,18,19).
What are the key properties of 3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid?
3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid has a molecular weight of 256.28 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid is sourced from PubChem (CID 67697446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).