1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid

C13H15ClO3 — CID 117389831

IUPAC1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1c(Cl)c(C)cc(C)c1C1(C(=O)O)CC1
InChIInChI=1S/C13H15ClO3/c1-7-6-8(2)10(14)11(17-3)9(7)13(4-5-13)12(15)16/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyLRQYLBWXAWHAJI-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.08
Rot. Bonds3

About 1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid

1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117389831) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid
PubChem CID117389831
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1c(Cl)c(C)cc(C)c1C1(C(=O)O)CC1
InChIInChI=1S/C13H15ClO3/c1-7-6-8(2)10(14)11(17-3)9(7)13(4-5-13)12(15)16/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyLRQYLBWXAWHAJI-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117454530
1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117394902
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117497851
1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117429667
1-(2-fluoro-6-methoxy-3,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799157
1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropan-1-amine
CID 84790596
1-(3-hydroxy-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117317663
1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117400321
1-(2,3,5,6-tetramethylphenyl)cyclopropane-1-carboxylic acid
CID 82285493
1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84789863
1-(2-chloro-3-hydroxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 117325926
1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394900

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid (CID 117389831) is 1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid is COc1c(Cl)c(C)cc(C)c1C1(C(=O)O)CC1.
What is the InChIKey of 1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is LRQYLBWXAWHAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-7-6-8(2)10(14)11(17-3)9(7)13(4-5-13)12(15)16/h6H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid?
1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 254.71 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117389831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).