2-(1-phenylbutyl)benzoic acid

C17H18O2 — CID 118163861

IUPAC2-(1-phenylbutyl)benzoic acid
SMILESCCCC(c1ccccc1)c1ccccc1C(=O)O
InChIInChI=1S/C17H18O2/c1-2-8-14(13-9-4-3-5-10-13)15-11-6-7-12-16(15)17(18)19/h3-7,9-12,14H,2,8H2,1H3,(H,18,19)
InChIKeyXWYXOAPPMANXBC-UHFFFAOYSA-N
MW254.33 g/mol
LogP4.32
Rot. Bonds5

About 2-(1-phenylbutyl)benzoic acid

2-(1-phenylbutyl)benzoic acid (PubChem CID 118163861) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(1-phenylbutyl)benzoic acid.

Molecular Properties

Compound Name2-(1-phenylbutyl)benzoic acid
PubChem CID118163861
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name2-(1-phenylbutyl)benzoic acid
SMILESCCCC(c1ccccc1)c1ccccc1C(=O)O
InChIInChI=1S/C17H18O2/c1-2-8-14(13-9-4-3-5-10-13)15-11-6-7-12-16(15)17(18)19/h3-7,9-12,14H,2,8H2,1H3,(H,18,19)
InChIKeyXWYXOAPPMANXBC-UHFFFAOYSA-N
XLogP4.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(1-phenylbutyl)benzenecarboperoxoic acid
CID 175075603
2-(1-carboxybutyl)benzoic acid
CID 51041232
2-(2-carboxy-1-phenylethyl)benzoic acid
CID 67733190
carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate
CID 174362485
2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid
CID 67612586
2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride
CID 171201264
2-[(S)-bromo(phenyl)methyl]benzoic acid
CID 99639138
2-[iodo(phenyl)methyl]benzoic acid
CID 70463715
2-[(1S)-1-acetyloxypentyl]benzoic acid
CID 71606428
2-(1-phenylpentyl)phenol
CID 19601156
2-[(1S)-1,3-diaminopropyl]benzoic acid
CID 171220788
methanediol;phthalic acid
CID 70525231

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylbutyl)benzoic acid?
The IUPAC name of 2-(1-phenylbutyl)benzoic acid (CID 118163861) is 2-(1-phenylbutyl)benzoic acid.
What is the SMILES notation for 2-(1-phenylbutyl)benzoic acid?
The canonical SMILES for 2-(1-phenylbutyl)benzoic acid is CCCC(c1ccccc1)c1ccccc1C(=O)O.
What is the InChIKey of 2-(1-phenylbutyl)benzoic acid?
The InChIKey is XWYXOAPPMANXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-2-8-14(13-9-4-3-5-10-13)15-11-6-7-12-16(15)17(18)19/h3-7,9-12,14H,2,8H2,1H3,(H,18,19).
What are the key properties of 2-(1-phenylbutyl)benzoic acid?
2-(1-phenylbutyl)benzoic acid has a molecular weight of 254.33 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylbutyl)benzoic acid is sourced from PubChem (CID 118163861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).