2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid

C12H15ClO4 — CID 117400482

IUPAC2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
SMILESCOc1cc(C)c(C(C)C(=O)O)c(Cl)c1OC
InChIInChI=1S/C12H15ClO4/c1-6-5-8(16-3)11(17-4)10(13)9(6)7(2)12(14)15/h5,7H,1-4H3,(H,14,15)
InChIKeyURAXYWCVWXZLRL-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.85
Rot. Bonds4

About 2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid

2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid (PubChem CID 117400482) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
PubChem CID117400482
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
SMILESCOc1cc(C)c(C(C)C(=O)O)c(Cl)c1OC
InChIInChI=1S/C12H15ClO4/c1-6-5-8(16-3)11(17-4)10(13)9(6)7(2)12(14)15/h5,7H,1-4H3,(H,14,15)
InChIKeyURAXYWCVWXZLRL-UHFFFAOYSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chloro-3,6-dimethoxy-4-methylphenyl)propanoic acid
CID 117400574
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002
2-(2-chloro-3,4,6-trimethoxyphenyl)-2-hydroxyacetic acid
CID 117443259
2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)propanoic acid
CID 117321884
2-(3,4-dimethoxy-5-methylphenyl)propanoic acid
CID 117321873
2-amino-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid
CID 22309144
2-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetic acid
CID 117369069
2-amino-2-(3-chloro-4,5-dimethoxy-2-methylphenyl)acetic acid
CID 117403292
2-(6-bromo-3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117463086
3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974
4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid
CID 117434529
(2R)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 54026726

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid?
The IUPAC name of 2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid (CID 117400482) is 2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid?
The canonical SMILES for 2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid is COc1cc(C)c(C(C)C(=O)O)c(Cl)c1OC.
What is the InChIKey of 2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid?
The InChIKey is URAXYWCVWXZLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-6-5-8(16-3)11(17-4)10(13)9(6)7(2)12(14)15/h5,7H,1-4H3,(H,14,15).
What are the key properties of 2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid?
2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid has a molecular weight of 258.70 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid is sourced from PubChem (CID 117400482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).