4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid

C17H17ClO2 — CID 82543182

IUPAC4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C17H17ClO2/c1-12(11-17(19)20)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)18/h2-9,12H,10-11H2,1H3,(H,19,20)
InChIKeyNNJZROYTMTXXKG-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.66
Rot. Bonds5

About 4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid

4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid (PubChem CID 82543182) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid
PubChem CID82543182
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C17H17ClO2/c1-12(11-17(19)20)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)18/h2-9,12H,10-11H2,1H3,(H,19,20)
InChIKeyNNJZROYTMTXXKG-UHFFFAOYSA-N
XLogP4.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607602
methyl 2-amino-3-[4-(2-chlorophenyl)phenyl]propanoate
CID 90923119
4-(4-hydroxyphenyl)-3-methylbutanoic acid
CID 23378394
3-methyl-4-(4-pyridin-4-ylphenyl)butanoic acid
CID 82543408
4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 55156555
2-[1-[4-(2-chlorophenyl)phenyl]ethylsulfonyl]acetic acid
CID 21496294
3-methyl-4-(4-nitrosophenyl)butanoic acid
CID 141439546
2-[4-(2-chlorophenyl)phenyl]-N-hydroxyacetamide
CID 53315904
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
(2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid
CID 18393186
2-[2-chloro-4-(2-chlorophenyl)phenyl]acetic acid
CID 176516186
(5R)-2,5-dimethyl-6-phenylhexan-3-one;3-methylbutan-2-one
CID 162136934

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid (CID 82543182) is 4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid is CC(CC(=O)O)Cc1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of 4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid?
The InChIKey is NNJZROYTMTXXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-12(11-17(19)20)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)18/h2-9,12H,10-11H2,1H3,(H,19,20).
What are the key properties of 4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid?
4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid has a molecular weight of 288.77 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 82543182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).