3-[3-(3-methylphenyl)phenyl]butanoic acid

C17H18O2 — CID 82543319

IUPAC3-[3-(3-methylphenyl)phenyl]butanoic acid
SMILESCc1cccc(-c2cccc(C(C)CC(=O)O)c2)c1
InChIInChI=1S/C17H18O2/c1-12-5-3-7-15(9-12)16-8-4-6-14(11-16)13(2)10-17(18)19/h3-9,11,13H,10H2,1-2H3,(H,18,19)
InChIKeyZXKSUEYDGQRERS-UHFFFAOYSA-N
MW254.33 g/mol
LogP4.24
Rot. Bonds4

About 3-[3-(3-methylphenyl)phenyl]butanoic acid

3-[3-(3-methylphenyl)phenyl]butanoic acid (PubChem CID 82543319) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)phenyl]butanoic acid
PubChem CID82543319
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name3-[3-(3-methylphenyl)phenyl]butanoic acid
SMILESCc1cccc(-c2cccc(C(C)CC(=O)O)c2)c1
InChIInChI=1S/C17H18O2/c1-12-5-3-7-15(9-12)16-8-4-6-14(11-16)13(2)10-17(18)19/h3-9,11,13H,10H2,1-2H3,(H,18,19)
InChIKeyZXKSUEYDGQRERS-UHFFFAOYSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
CID 82543014
3-(3-chlorophenyl)butanoic acid
CID 71683749
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-[3-(fluoromethyl)phenyl]butanoic acid
CID 84666853
3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid
CID 82092592
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
3-(3-propan-2-ylsulfonylphenyl)butanoic acid
CID 83957493
3-(3-quinolin-8-ylphenyl)butanoic acid
CID 82543049
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
CID 69117770
CID 69117770
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenyl)phenyl]butanoic acid?
The IUPAC name of 3-[3-(3-methylphenyl)phenyl]butanoic acid (CID 82543319) is 3-[3-(3-methylphenyl)phenyl]butanoic acid.
What is the SMILES notation for 3-[3-(3-methylphenyl)phenyl]butanoic acid?
The canonical SMILES for 3-[3-(3-methylphenyl)phenyl]butanoic acid is Cc1cccc(-c2cccc(C(C)CC(=O)O)c2)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)phenyl]butanoic acid?
The InChIKey is ZXKSUEYDGQRERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-12-5-3-7-15(9-12)16-8-4-6-14(11-16)13(2)10-17(18)19/h3-9,11,13H,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(3-methylphenyl)phenyl]butanoic acid?
3-[3-(3-methylphenyl)phenyl]butanoic acid has a molecular weight of 254.33 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenyl)phenyl]butanoic acid is sourced from PubChem (CID 82543319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).