2-fluoro-4-(4-heptylphenyl)benzoic acid

C20H23FO2 — CID 15952017

IUPAC2-fluoro-4-(4-heptylphenyl)benzoic acid
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C20H23FO2/c1-2-3-4-5-6-7-15-8-10-16(11-9-15)17-12-13-18(20(22)23)19(21)14-17/h8-14H,2-7H2,1H3,(H,22,23)
InChIKeyDBNHLTPJKKCXJQ-UHFFFAOYSA-N
MW314.40 g/mol
LogP5.70
Rot. Bonds8

About 2-fluoro-4-(4-heptylphenyl)benzoic acid

2-fluoro-4-(4-heptylphenyl)benzoic acid (PubChem CID 15952017) has the molecular formula C20H23FO2 and a molecular weight of 314.40 g/mol. Its IUPAC name is 2-fluoro-4-(4-heptylphenyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(4-heptylphenyl)benzoic acid
PubChem CID15952017
Molecular FormulaC20H23FO2
Molecular Weight314.40 g/mol
Exact Mass314.17
IUPAC Name2-fluoro-4-(4-heptylphenyl)benzoic acid
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C20H23FO2/c1-2-3-4-5-6-7-15-8-10-16(11-9-15)17-12-13-18(20(22)23)19(21)14-17/h8-14H,2-7H2,1H3,(H,22,23)
InChIKeyDBNHLTPJKKCXJQ-UHFFFAOYSA-N
XLogP5.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.40
LogP ≤ 55.70
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-heptylphenyl)benzoic acid?
The IUPAC name of 2-fluoro-4-(4-heptylphenyl)benzoic acid (CID 15952017) is 2-fluoro-4-(4-heptylphenyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(4-heptylphenyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(4-heptylphenyl)benzoic acid is CCCCCCCc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-(4-heptylphenyl)benzoic acid?
The InChIKey is DBNHLTPJKKCXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO2/c1-2-3-4-5-6-7-15-8-10-16(11-9-15)17-12-13-18(20(22)23)19(21)14-17/h8-14H,2-7H2,1H3,(H,22,23).
What are the key properties of 2-fluoro-4-(4-heptylphenyl)benzoic acid?
2-fluoro-4-(4-heptylphenyl)benzoic acid has a molecular weight of 314.40 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-heptylphenyl)benzoic acid is sourced from PubChem (CID 15952017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).