1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid

C13H15ClO3 — CID 117390007

IUPAC1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(Cl)c(C)c(C2(C(=O)O)CCC2)c1
InChIInChI=1S/C13H15ClO3/c1-8-10(6-9(17-2)7-11(8)14)13(12(15)16)4-3-5-13/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyGKCINWIBSRQFPI-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.16
Rot. Bonds3

About 1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid

1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117390007) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117390007
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(Cl)c(C)c(C2(C(=O)O)CCC2)c1
InChIInChI=1S/C13H15ClO3/c1-8-10(6-9(17-2)7-11(8)14)13(12(15)16)4-3-5-13/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyGKCINWIBSRQFPI-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117481805
1-(3,5-dimethoxy-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117446109
1-(3-chloro-2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117363591
1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117497845
1-(2-hydroxy-5-methoxy-3-methylphenyl)cyclohexane-1-carboxylic acid
CID 117415085
1-(2-chloro-4,6-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458267
1-(3-chloro-5-fluoro-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 117329375
1-(5-chloro-2,3-dimethoxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117481216
1-(3-chloro-5-methoxy-2-methylphenyl)cyclopropan-1-amine
CID 84782031
1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394988
1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394985
1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117454417

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid (CID 117390007) is 1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid is COc1cc(Cl)c(C)c(C2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is GKCINWIBSRQFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-8-10(6-9(17-2)7-11(8)14)13(12(15)16)4-3-5-13/h6-7H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid?
1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 254.71 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117390007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).