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

C11H13ClO4 — CID 117363654

IUPAC3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(Cl)cc(CCC(=O)O)c1OC
InChIInChI=1S/C11H13ClO4/c1-15-9-6-8(12)5-7(11(9)16-2)3-4-10(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyPLTSGLVGYKLVSF-UHFFFAOYSA-N
MW244.67 g/mol
LogP2.37
Rot. Bonds5

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

3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid (PubChem CID 117363654) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
PubChem CID117363654
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(Cl)cc(CCC(=O)O)c1OC
InChIInChI=1S/C11H13ClO4/c1-15-9-6-8(12)5-7(11(9)16-2)3-4-10(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyPLTSGLVGYKLVSF-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid
CID 82265884
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
CID 117395312
3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117349160
4-(5-chloro-2-cyclobutyloxy-3-methoxyphenyl)butanoic acid
CID 117481287
3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid
CID 122391909
2-(2,5-dichloro-3-methoxyphenyl)acetic acid
CID 54236856
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117406006
4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117498916
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
3-(3-bromo-2,5-dimethoxy-4-methylphenyl)propanoic acid
CID 117488026
3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid
CID 168604302
3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 102536589

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid (CID 117363654) is 3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid is COc1cc(Cl)cc(CCC(=O)O)c1OC.
What is the InChIKey of 3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid?
The InChIKey is PLTSGLVGYKLVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-15-9-6-8(12)5-7(11(9)16-2)3-4-10(13)14/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid?
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid has a molecular weight of 244.67 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117363654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).