2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid

C20H23ClO2 — CID 10640211

IUPAC2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(CC(C)(Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C20H23ClO2/c1-14(2)17-8-4-15(5-9-17)12-20(3,19(22)23)13-16-6-10-18(21)11-7-16/h4-11,14H,12-13H2,1-3H3,(H,22,23)
InChIKeyZEMPFWJPDQMVKE-UHFFFAOYSA-N
MW330.86 g/mol
LogP5.34
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid

2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid (PubChem CID 10640211) has the molecular formula C20H23ClO2 and a molecular weight of 330.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid
PubChem CID10640211
Molecular FormulaC20H23ClO2
Molecular Weight330.86 g/mol
Exact Mass330.14
IUPAC Name2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(CC(C)(Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C20H23ClO2/c1-14(2)17-8-4-15(5-9-17)12-20(3,19(22)23)13-16-6-10-18(21)11-7-16/h4-11,14H,12-13H2,1-3H3,(H,22,23)
InChIKeyZEMPFWJPDQMVKE-UHFFFAOYSA-N
XLogP5.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.86
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid (CID 10640211) is 2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid is CC(C)c1ccc(CC(C)(Cc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid?
The InChIKey is ZEMPFWJPDQMVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO2/c1-14(2)17-8-4-15(5-9-17)12-20(3,19(22)23)13-16-6-10-18(21)11-7-16/h4-11,14H,12-13H2,1-3H3,(H,22,23).
What are the key properties of 2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid?
2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid has a molecular weight of 330.86 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 10640211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).