4-[2-(4-pentylphenyl)phenyl]benzoic acid

C24H24O2 — CID 139608159

IUPAC4-[2-(4-pentylphenyl)phenyl]benzoic acid
SMILESCCCCCc1ccc(-c2ccccc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H24O2/c1-2-3-4-7-18-10-12-19(13-11-18)22-8-5-6-9-23(22)20-14-16-21(17-15-20)24(25)26/h5-6,8-17H,2-4,7H2,1H3,(H,25,26)
InChIKeyFRHMUQJTUZKWML-UHFFFAOYSA-N
MW344.45 g/mol
LogP6.45
Rot. Bonds7

About 4-[2-(4-pentylphenyl)phenyl]benzoic acid

4-[2-(4-pentylphenyl)phenyl]benzoic acid (PubChem CID 139608159) has the molecular formula C24H24O2 and a molecular weight of 344.45 g/mol. Its IUPAC name is 4-[2-(4-pentylphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-pentylphenyl)phenyl]benzoic acid
PubChem CID139608159
Molecular FormulaC24H24O2
Molecular Weight344.45 g/mol
Exact Mass344.18
IUPAC Name4-[2-(4-pentylphenyl)phenyl]benzoic acid
SMILESCCCCCc1ccc(-c2ccccc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H24O2/c1-2-3-4-7-18-10-12-19(13-11-18)22-8-5-6-9-23(22)20-14-16-21(17-15-20)24(25)26/h5-6,8-17H,2-4,7H2,1H3,(H,25,26)
InChIKeyFRHMUQJTUZKWML-UHFFFAOYSA-N
XLogP6.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 56.45
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

4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid
CID 67864428
2-(4-octylphenyl)benzoic acid
CID 23035037
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid
CID 67897290
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
carbonic acid;pentylbenzene
CID 157127683

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-pentylphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[2-(4-pentylphenyl)phenyl]benzoic acid (CID 139608159) is 4-[2-(4-pentylphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-pentylphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[2-(4-pentylphenyl)phenyl]benzoic acid is CCCCCc1ccc(-c2ccccc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-pentylphenyl)phenyl]benzoic acid?
The InChIKey is FRHMUQJTUZKWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O2/c1-2-3-4-7-18-10-12-19(13-11-18)22-8-5-6-9-23(22)20-14-16-21(17-15-20)24(25)26/h5-6,8-17H,2-4,7H2,1H3,(H,25,26).
What are the key properties of 4-[2-(4-pentylphenyl)phenyl]benzoic acid?
4-[2-(4-pentylphenyl)phenyl]benzoic acid has a molecular weight of 344.45 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-pentylphenyl)phenyl]benzoic acid is sourced from PubChem (CID 139608159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).