3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid

C19H21ClO3 — CID 82141717

IUPAC3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid
SMILESCOc1ccc(Cl)cc1CC(C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C19H21ClO3/c1-12(2)13-4-6-14(7-5-13)17(19(21)22)11-15-10-16(20)8-9-18(15)23-3/h4-10,12,17H,11H2,1-3H3,(H,21,22)
InChIKeyMBKTYOKWSYRNEQ-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.88
Rot. Bonds6

About 3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid

3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid (PubChem CID 82141717) has the molecular formula C19H21ClO3 and a molecular weight of 332.83 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid
PubChem CID82141717
Molecular FormulaC19H21ClO3
Molecular Weight332.83 g/mol
Exact Mass332.12
IUPAC Name3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid
SMILESCOc1ccc(Cl)cc1CC(C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C19H21ClO3/c1-12(2)13-4-6-14(7-5-13)17(19(21)22)11-15-10-16(20)8-9-18(15)23-3/h4-10,12,17H,11H2,1-3H3,(H,21,22)
InChIKeyMBKTYOKWSYRNEQ-UHFFFAOYSA-N
XLogP4.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 112720998
3-(2,4-dimethoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141810
3-(5-chloro-2-propoxyphenyl)-2-(4-methylphenyl)propanoic acid
CID 83953981
3-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)propanoic acid
CID 84752972
4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid
CID 82141846
3-(2,5-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)propanoic acid
CID 112721448
3-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82141853
5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid
CID 82141460
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one
CID 63548794
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(diethylamino)propanoic acid
CID 98822940
2-(3-chloro-4-methoxyphenyl)-3-(4-chlorophenyl)propanoic acid
CID 82139353
3-(5-chloro-2-methoxyphenyl)-2-methyl-1-phenylpropan-1-one
CID 104844961

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid (CID 82141717) is 3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid is COc1ccc(Cl)cc1CC(C(=O)O)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid?
The InChIKey is MBKTYOKWSYRNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3/c1-12(2)13-4-6-14(7-5-13)17(19(21)22)11-15-10-16(20)8-9-18(15)23-3/h4-10,12,17H,11H2,1-3H3,(H,21,22).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid?
3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid has a molecular weight of 332.83 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 82141717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).