1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid

C12H13ClO4 — CID 117394902

IUPAC1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1c(O)cc(C)c(C2(C(=O)O)CC2)c1Cl
InChIInChI=1S/C12H13ClO4/c1-6-5-7(14)10(17-2)9(13)8(6)12(3-4-12)11(15)16/h5,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyOXEUDMYNRLCLPH-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.48
Rot. Bonds3

About 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid

1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117394902) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
PubChem CID117394902
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1c(O)cc(C)c(C2(C(=O)O)CC2)c1Cl
InChIInChI=1S/C12H13ClO4/c1-6-5-7(14)10(17-2)9(13)8(6)12(3-4-12)11(15)16/h5,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyOXEUDMYNRLCLPH-UHFFFAOYSA-N
XLogP2.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117429667
1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117389831
1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117454530
1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117394982
1-(3-hydroxy-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117317663
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117497851
1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84789863
1-(2-fluoro-6-methoxy-3,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799157
1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117400321
1-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117388603
1-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 117458252
2-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetic acid
CID 117369069

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid (CID 117394902) is 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid is COc1c(O)cc(C)c(C2(C(=O)O)CC2)c1Cl.
What is the InChIKey of 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is OXEUDMYNRLCLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-6-5-7(14)10(17-2)9(13)8(6)12(3-4-12)11(15)16/h5,14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid?
1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 256.68 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117394902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).