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

C14H17ClO5 — CID 117484373

IUPAC3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-3-cyclopropylpropanoic acid
SMILESCOc1cc(O)c(Cl)c(C(CC(=O)O)C2CC2)c1OC
InChIInChI=1S/C14H17ClO5/c1-19-10-6-9(16)13(15)12(14(10)20-2)8(5-11(17)18)7-3-4-7/h6-8,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyCMVAQXVQXMBITF-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.03
Rot. Bonds6

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

3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-3-cyclopropylpropanoic acid (PubChem CID 117484373) has the molecular formula C14H17ClO5 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-3-cyclopropylpropanoic acid
PubChem CID117484373
Molecular FormulaC14H17ClO5
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Name3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-3-cyclopropylpropanoic acid
SMILESCOc1cc(O)c(Cl)c(C(CC(=O)O)C2CC2)c1OC
InChIInChI=1S/C14H17ClO5/c1-19-10-6-9(16)13(15)12(14(10)20-2)8(5-11(17)18)7-3-4-7/h6-8,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyCMVAQXVQXMBITF-UHFFFAOYSA-N
XLogP3.03
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid
CID 117484375
3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-3-cyclopropylpropanoic acid
CID 117454452
3-cyclopropyl-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoic acid
CID 117419605
3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid
CID 117497771
3-(6-chloro-2-methoxy-3-methylphenyl)-3-cyclopropylpropanoic acid
CID 117425288
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429787
3-(3-chloro-2-methoxy-6-methylphenyl)-3-cyclopropylpropanoic acid
CID 117425303
3-cyclopropyl-3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117446254
3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117434403
3-cyclopropyl-3-(2-methoxy-3,6-dimethylphenyl)propanoic acid
CID 117373940
3-cyclopropyl-3-(2,5-dimethoxy-4-propan-2-ylphenyl)propanoic acid
CID 117472178
3-cyclopropyl-3-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 117415157

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-3-cyclopropylpropanoic acid (CID 117484373) is 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-3-cyclopropylpropanoic acid is COc1cc(O)c(Cl)c(C(CC(=O)O)C2CC2)c1OC.
What is the InChIKey of 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-3-cyclopropylpropanoic acid?
The InChIKey is CMVAQXVQXMBITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5/c1-19-10-6-9(16)13(15)12(14(10)20-2)8(5-11(17)18)7-3-4-7/h6-8,16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-3-cyclopropylpropanoic acid?
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-3-cyclopropylpropanoic acid has a molecular weight of 300.74 g/mol, XLogP of 3.03, 6 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)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117484373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).