3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid

C17H17ClO2 — CID 82139348

IUPAC3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid
SMILESCc1ccc(C)c(C(Cc2ccc(Cl)cc2)C(=O)O)c1
InChIInChI=1S/C17H17ClO2/c1-11-3-4-12(2)15(9-11)16(17(19)20)10-13-5-7-14(18)8-6-13/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyPDTUCUNHKBGNMC-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.37
Rot. Bonds4

About 3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid

3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid (PubChem CID 82139348) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid
PubChem CID82139348
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid
SMILESCc1ccc(C)c(C(Cc2ccc(Cl)cc2)C(=O)O)c1
InChIInChI=1S/C17H17ClO2/c1-11-3-4-12(2)15(9-11)16(17(19)20)10-13-5-7-14(18)8-6-13/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyPDTUCUNHKBGNMC-UHFFFAOYSA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2,5-dimethylphenyl)-3-phenylpropanoic acid
CID 82139245
2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 83953444
2-(2,5-dimethylphenyl)-3-(3-ethoxy-4-hydroxyphenyl)propanoic acid
CID 83954162
2-(2,5-dimethylphenyl)-3-(2-fluorophenyl)propanoic acid
CID 82139843
2-(2,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 83951966
4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid
CID 83955770
2-(2,4-dimethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 83955681
2-(2,5-dimethylphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 83952174
2-(2,5-dimethylphenyl)-3-thiophen-2-ylpropanoic acid
CID 83951542
3-(4-chlorophenyl)-2-(5-methyl-2-pyridinyl)propanoic acid
CID 104573413
3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2,5-dimethylphenyl)propanoic acid
CID 82140292
2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 83952854

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid (CID 82139348) is 3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid is Cc1ccc(C)c(C(Cc2ccc(Cl)cc2)C(=O)O)c1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid?
The InChIKey is PDTUCUNHKBGNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-11-3-4-12(2)15(9-11)16(17(19)20)10-13-5-7-14(18)8-6-13/h3-9,16H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid?
3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid has a molecular weight of 288.77 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 82139348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).