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

C15H19ClO3 — CID 117454417

IUPAC1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1c(Cl)cc(C)cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H19ClO3/c1-10-8-11(13(19-2)12(16)9-10)15(14(17)18)6-4-3-5-7-15/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyFSMFDYAQWWBTQR-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.94
Rot. Bonds3

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

1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117454417) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117454417
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1c(Cl)cc(C)cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H19ClO3/c1-10-8-11(13(19-2)12(16)9-10)15(14(17)18)6-4-3-5-7-15/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyFSMFDYAQWWBTQR-UHFFFAOYSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117497845
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117478165
1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117379031
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117497851
1-(5-chloro-2-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117454399
1-(2-chloro-4-methylphenyl)cyclopentane-1-carboxylic acid
CID 117349897
1-(5-fluoro-2-methoxy-3-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419827
1-(3-chloro-5-ethyl-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117389834
1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid
CID 106702527
1-(2,5-dichloro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466952
1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117469702
1-(5-chloro-2,3-dimethoxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117481216

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid (CID 117454417) is 1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid is COc1c(Cl)cc(C)cc1C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is FSMFDYAQWWBTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-10-8-11(13(19-2)12(16)9-10)15(14(17)18)6-4-3-5-7-15/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 282.77 g/mol, XLogP of 3.94, 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-5-methylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117454417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).