4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid

C24H30O2 — CID 54164279

IUPAC4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid
SMILESCCCCc1ccc(C(C)=Cc2ccc(C(=O)O)cc2)cc1CCCC
InChIInChI=1S/C24H30O2/c1-4-6-8-20-14-15-22(17-23(20)9-7-5-2)18(3)16-19-10-12-21(13-11-19)24(25)26/h10-17H,4-9H2,1-3H3,(H,25,26)
InChIKeyOQOJONWONRKENK-UHFFFAOYSA-N
MW350.50 g/mol
LogP6.63
Rot. Bonds9

About 4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid

4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid (PubChem CID 54164279) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is 4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid
PubChem CID54164279
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid
SMILESCCCCc1ccc(C(C)=Cc2ccc(C(=O)O)cc2)cc1CCCC
InChIInChI=1S/C24H30O2/c1-4-6-8-20-14-15-22(17-23(20)9-7-5-2)18(3)16-19-10-12-21(13-11-19)24(25)26/h10-17H,4-9H2,1-3H3,(H,25,26)
InChIKeyOQOJONWONRKENK-UHFFFAOYSA-N
XLogP6.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-but-2-en-2-yl]-1,2-dibutylbenzene
CID 174661250
3,4-didodecylbenzoic acid
CID 71073316
1-(3-but-3-enyl-4-butylphenyl)ethanone
CID 130327544
4-butyl-3-chlorobenzoic acid
CID 90111981
4-aminophenol;4-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 70455150
ethyl 3,4-dibutylbenzoate
CID 166060053
3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 59835509
2-heptadecylterephthalic acid
CID 19597057
4-[(Z)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 69396200
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 70456216

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid (CID 54164279) is 4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid is CCCCc1ccc(C(C)=Cc2ccc(C(=O)O)cc2)cc1CCCC.
What is the InChIKey of 4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid?
The InChIKey is OQOJONWONRKENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2/c1-4-6-8-20-14-15-22(17-23(20)9-7-5-2)18(3)16-19-10-12-21(13-11-19)24(25)26/h10-17H,4-9H2,1-3H3,(H,25,26).
What are the key properties of 4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid?
4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid has a molecular weight of 350.50 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 54164279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).