3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid

C11H13ClO5 — CID 117406006

IUPAC3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(O)c(Cl)c(CCC(=O)O)c1OC
InChIInChI=1S/C11H13ClO5/c1-16-8-5-7(13)10(12)6(11(8)17-2)3-4-9(14)15/h5,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyLHPVUHUBNQXDIC-UHFFFAOYSA-N
MW260.67 g/mol
LogP2.08
Rot. Bonds5

About 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid

3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid (PubChem CID 117406006) has the molecular formula C11H13ClO5 and a molecular weight of 260.67 g/mol. Its IUPAC name is 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
PubChem CID117406006
Molecular FormulaC11H13ClO5
Molecular Weight260.67 g/mol
Exact Mass260.05
IUPAC Name3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(O)c(Cl)c(CCC(=O)O)c1OC
InChIInChI=1S/C11H13ClO5/c1-16-8-5-7(13)10(12)6(11(8)17-2)3-4-9(14)15/h5,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyLHPVUHUBNQXDIC-UHFFFAOYSA-N
XLogP2.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.67
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2-chloro-3-hydroxy-5,6-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-(6-hydroxy-2,3-dimethoxyphenyl)propanoic acid
CID 117325049
3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117361952
3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid
CID 117367256
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid
CID 117434529
4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid
CID 117467969
3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 117400395
2-(2-fluoro-3-hydroxy-5,6-dimethoxyphenyl)acetic acid
CID 117331962
3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol
CID 117397604
3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117434365
2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid
CID 117406003
2,4-dichloro-3,5-dimethoxyphenol
CID 154103285

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid (CID 117406006) is 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid is COc1cc(O)c(Cl)c(CCC(=O)O)c1OC.
What is the InChIKey of 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid?
The InChIKey is LHPVUHUBNQXDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5/c1-16-8-5-7(13)10(12)6(11(8)17-2)3-4-9(14)15/h5,13H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid?
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid has a molecular weight of 260.67 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117406006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).