2-(3-methylphenyl)-4-phenylbutanoic acid

C17H18O2 — CID 79436887

IUPAC2-(3-methylphenyl)-4-phenylbutanoic acid
SMILESCc1cccc(C(CCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H18O2/c1-13-6-5-9-15(12-13)16(17(18)19)11-10-14-7-3-2-4-8-14/h2-9,12,16H,10-11H2,1H3,(H,18,19)
InChIKeyNKFJQSYNPHUTKP-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.80
Rot. Bonds5

About 2-(3-methylphenyl)-4-phenylbutanoic acid

2-(3-methylphenyl)-4-phenylbutanoic acid (PubChem CID 79436887) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(3-methylphenyl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-4-phenylbutanoic acid
PubChem CID79436887
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name2-(3-methylphenyl)-4-phenylbutanoic acid
SMILESCc1cccc(C(CCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H18O2/c1-13-6-5-9-15(12-13)16(17(18)19)11-10-14-7-3-2-4-8-14/h2-9,12,16H,10-11H2,1H3,(H,18,19)
InChIKeyNKFJQSYNPHUTKP-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-(4-methylphenyl)-4-phenylbutanoic acid
CID 94724465
5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
CID 79437191
(2R)-2-phenyl-4-(3-propan-2-ylphenyl)butanoic acid
CID 125466189
(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
CID 176716064
(2S)-4-(3-ethylphenyl)-2-phenylbutanoic acid
CID 125466001
4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
CID 79436746
2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid
CID 79436322
2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid
CID 106727832
3-(2-bromophenyl)-2-(3-methylphenyl)propanoic acid
CID 79435789
(2R)-4-(3-methoxyphenyl)-2-phenylbutanoic acid
CID 95561857
2-(3-methylphenyl)-3-trimethylsilylpropanoic acid
CID 106322983
N-methyl-1-(3-methylphenyl)-3-phenylpropan-1-amine
CID 60818529

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-4-phenylbutanoic acid?
The IUPAC name of 2-(3-methylphenyl)-4-phenylbutanoic acid (CID 79436887) is 2-(3-methylphenyl)-4-phenylbutanoic acid.
What is the SMILES notation for 2-(3-methylphenyl)-4-phenylbutanoic acid?
The canonical SMILES for 2-(3-methylphenyl)-4-phenylbutanoic acid is Cc1cccc(C(CCc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-(3-methylphenyl)-4-phenylbutanoic acid?
The InChIKey is NKFJQSYNPHUTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-13-6-5-9-15(12-13)16(17(18)19)11-10-14-7-3-2-4-8-14/h2-9,12,16H,10-11H2,1H3,(H,18,19).
What are the key properties of 2-(3-methylphenyl)-4-phenylbutanoic acid?
2-(3-methylphenyl)-4-phenylbutanoic acid has a molecular weight of 254.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-4-phenylbutanoic acid is sourced from PubChem (CID 79436887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).