3-fluoro-4-(4-octylphenyl)benzoic acid

C21H25FO2 — CID 15952019

IUPAC3-fluoro-4-(4-octylphenyl)benzoic acid
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2F)cc1
InChIInChI=1S/C21H25FO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19-14-13-18(21(23)24)15-20(19)22/h9-15H,2-8H2,1H3,(H,23,24)
InChIKeyWJSJHHUQCNPEPK-UHFFFAOYSA-N
MW328.43 g/mol
LogP6.09
Rot. Bonds9

About 3-fluoro-4-(4-octylphenyl)benzoic acid

3-fluoro-4-(4-octylphenyl)benzoic acid (PubChem CID 15952019) has the molecular formula C21H25FO2 and a molecular weight of 328.43 g/mol. Its IUPAC name is 3-fluoro-4-(4-octylphenyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(4-octylphenyl)benzoic acid
PubChem CID15952019
Molecular FormulaC21H25FO2
Molecular Weight328.43 g/mol
Exact Mass328.18
IUPAC Name3-fluoro-4-(4-octylphenyl)benzoic acid
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2F)cc1
InChIInChI=1S/C21H25FO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19-14-13-18(21(23)24)15-20(19)22/h9-15H,2-8H2,1H3,(H,23,24)
InChIKeyWJSJHHUQCNPEPK-UHFFFAOYSA-N
XLogP6.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.43
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 7489
Flurbiprofen
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Bexarotene
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4-tert-Butylbenzoic acid
CID 7403
2-Methylbenzoic acid
CID 8373
4-Isopropylbenzoic Acid
CID 10820
3-Methylbenzoic acid
CID 7418
Arotinoid acid
CID 5289501
(1,1'-Biphenyl)-4-carboxylic acid
CID 66724
3,4-Dimethylbenzoic acid
CID 12073

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-octylphenyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(4-octylphenyl)benzoic acid (CID 15952019) is 3-fluoro-4-(4-octylphenyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(4-octylphenyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(4-octylphenyl)benzoic acid is CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-(4-octylphenyl)benzoic acid?
The InChIKey is WJSJHHUQCNPEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19-14-13-18(21(23)24)15-20(19)22/h9-15H,2-8H2,1H3,(H,23,24).
What are the key properties of 3-fluoro-4-(4-octylphenyl)benzoic acid?
3-fluoro-4-(4-octylphenyl)benzoic acid has a molecular weight of 328.43 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-octylphenyl)benzoic acid is sourced from PubChem (CID 15952019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).