2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid

C11H13ClO4 — CID 83969809

IUPAC2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(Cl)C(=O)O)cc1OC
InChIInChI=1S/C11H13ClO4/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14/h3-4,6,8H,5H2,1-2H3,(H,13,14)
InChIKeyMHVUZBMXFLMVPG-UHFFFAOYSA-N
MW244.67 g/mol
LogP1.94
Rot. Bonds5

About 2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid

2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 83969809) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID83969809
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(Cl)C(=O)O)cc1OC
InChIInChI=1S/C11H13ClO4/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14/h3-4,6,8H,5H2,1-2H3,(H,13,14)
InChIKeyMHVUZBMXFLMVPG-UHFFFAOYSA-N
XLogP1.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-3-(3,4-dimethoxyphenyl)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

3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one
CID 82185007
3-(3,4-dimethoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83955509
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid
CID 27282038
3-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82140602
3-(3,4-dimethoxyphenyl)-2-phenylpropanehydrazide
CID 12722073

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid (CID 83969809) is 2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(CC(Cl)C(=O)O)cc1OC.
What is the InChIKey of 2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is MHVUZBMXFLMVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14/h3-4,6,8H,5H2,1-2H3,(H,13,14).
What are the key properties of 2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid?
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 244.67 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 83969809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).