4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid

C24H24O2 — CID 67375612

IUPAC4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
SMILESCc1ccc(CCCCc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C24H24O2/c1-18-6-8-19(9-7-18)4-2-3-5-20-10-12-21(13-11-20)22-14-16-23(17-15-22)24(25)26/h6-17H,2-5H2,1H3,(H,25,26)
InChIKeyNGJVLUWUBKDGEH-UHFFFAOYSA-N
MW344.45 g/mol
LogP5.93
Rot. Bonds7

About 4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid

4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid (PubChem CID 67375612) has the molecular formula C24H24O2 and a molecular weight of 344.45 g/mol. Its IUPAC name is 4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
PubChem CID67375612
Molecular FormulaC24H24O2
Molecular Weight344.45 g/mol
Exact Mass344.18
IUPAC Name4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
SMILESCc1ccc(CCCCc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C24H24O2/c1-18-6-8-19(9-7-18)4-2-3-5-20-10-12-21(13-11-20)22-14-16-23(17-15-22)24(25)26/h6-17H,2-5H2,1H3,(H,25,26)
InChIKeyNGJVLUWUBKDGEH-UHFFFAOYSA-N
XLogP5.93
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 ≤ 55.93
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-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
4-[[4-[4-(4-hydroxybutyl)phenyl]phenyl]diazenyl]benzoic acid
CID 134473552
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
4-(4-iodobutyl)benzoic acid
CID 86118519

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid (CID 67375612) is 4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid is Cc1ccc(CCCCc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid?
The InChIKey is NGJVLUWUBKDGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O2/c1-18-6-8-19(9-7-18)4-2-3-5-20-10-12-21(13-11-20)22-14-16-23(17-15-22)24(25)26/h6-17H,2-5H2,1H3,(H,25,26).
What are the key properties of 4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid?
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid has a molecular weight of 344.45 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid is sourced from PubChem (CID 67375612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).