3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid

C14H17ClO5 — CID 117484375

IUPAC3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid
SMILESCOc1cc(C(CC(=O)O)C2CC2)c(O)c(Cl)c1OC
InChIInChI=1S/C14H17ClO5/c1-19-10-5-9(13(18)12(15)14(10)20-2)8(6-11(16)17)7-3-4-7/h5,7-8,18H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyQOBFLODGMMLLSD-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.03
Rot. Bonds6

About 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid

3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid (PubChem CID 117484375) has the molecular formula C14H17ClO5 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid
PubChem CID117484375
Molecular FormulaC14H17ClO5
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Name3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid
SMILESCOc1cc(C(CC(=O)O)C2CC2)c(O)c(Cl)c1OC
InChIInChI=1S/C14H17ClO5/c1-19-10-5-9(13(18)12(15)14(10)20-2)8(6-11(16)17)7-3-4-7/h5,7-8,18H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyQOBFLODGMMLLSD-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-(5-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429787
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-3-cyclopropylpropanoic acid
CID 117484373
3-cyclopropyl-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoic acid
CID 117419605
3-cyclopropyl-3-(2,5-dimethoxy-4-propan-2-ylphenyl)propanoic acid
CID 117472178
3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid
CID 117478149
3-(4-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429783
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-(5-chloro-3,4-dimethoxy-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 117481176
3-(4-chloro-2-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117389818
3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117406906
3-cyclopropyl-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 82296370

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid (CID 117484375) is 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid is COc1cc(C(CC(=O)O)C2CC2)c(O)c(Cl)c1OC.
What is the InChIKey of 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid?
The InChIKey is QOBFLODGMMLLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5/c1-19-10-5-9(13(18)12(15)14(10)20-2)8(6-11(16)17)7-3-4-7/h5,7-8,18H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid?
3-(3-chloro-2-hydroxy-4,5-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-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117484375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).