2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid

C18H19ClO2 — CID 106865391

IUPAC2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccc(CC(Cc2ccccc2C)C(=O)O)c(Cl)c1
InChIInChI=1S/C18H19ClO2/c1-12-7-8-15(17(19)9-12)11-16(18(20)21)10-14-6-4-3-5-13(14)2/h3-9,16H,10-11H2,1-2H3,(H,20,21)
InChIKeyHAIIMBLGWMMWJX-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.44
Rot. Bonds5

About 2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid

2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid (PubChem CID 106865391) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid
PubChem CID106865391
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccc(CC(Cc2ccccc2C)C(=O)O)c(Cl)c1
InChIInChI=1S/C18H19ClO2/c1-12-7-8-15(17(19)9-12)11-16(18(20)21)10-14-6-4-3-5-13(14)2/h3-9,16H,10-11H2,1-2H3,(H,20,21)
InChIKeyHAIIMBLGWMMWJX-UHFFFAOYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 102856635
2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
3-(2-chloro-4-methylphenyl)-2-(2-chlorophenyl)propanoic acid
CID 106865459
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679
2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 65477849
2-[(2-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418162
2-[(2-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793090
4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid
CID 79419142
2-[(2-methylphenyl)methyl]-3-pyridin-2-ylpropanoic acid
CID 79418895
5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid
CID 81113888
2-[(2-methylphenyl)methyl]hex-4-enoic acid
CID 79421153
2-(2-chlorophenyl)-3-(2,5-dimethylphenyl)propanoic acid
CID 79439737

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid (CID 106865391) is 2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid is Cc1ccc(CC(Cc2ccccc2C)C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid?
The InChIKey is HAIIMBLGWMMWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2/c1-12-7-8-15(17(19)9-12)11-16(18(20)21)10-14-6-4-3-5-13(14)2/h3-9,16H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid?
2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid has a molecular weight of 302.80 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 106865391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).