1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid

C16H21ClO4 — CID 117497845

IUPAC1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1c(C2(C(=O)O)CCCCC2)cc(Cl)c(C)c1OC
InChIInChI=1S/C16H21ClO4/c1-10-12(17)9-11(14(21-3)13(10)20-2)16(15(18)19)7-5-4-6-8-16/h9H,4-8H2,1-3H3,(H,18,19)
InChIKeyYPOBUVIIOVMNSV-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.95
Rot. Bonds4

About 1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid

1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117497845) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117497845
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1c(C2(C(=O)O)CCCCC2)cc(Cl)c(C)c1OC
InChIInChI=1S/C16H21ClO4/c1-10-12(17)9-11(14(21-3)13(10)20-2)16(15(18)19)7-5-4-6-8-16/h9H,4-8H2,1-3H3,(H,18,19)
InChIKeyYPOBUVIIOVMNSV-UHFFFAOYSA-N
XLogP3.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117454417
1-(5-chloro-2-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117454399
1-(5-chloro-2,3-dimethoxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117481216
1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117390007
1-(2,5-dichloro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466952
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117497851
1-(5-fluoro-3,4-dimethoxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117453646
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117478165
1-(5-fluoro-2-methoxy-3-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419827
1-(2-chloro-4-methylphenyl)cyclopentane-1-carboxylic acid
CID 117349897
1-(5-chloro-2,3-dimethylphenyl)cyclohexane-1-carboxylic acid
CID 117420844
1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117469702

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid (CID 117497845) is 1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid is COc1c(C2(C(=O)O)CCCCC2)cc(Cl)c(C)c1OC.
What is the InChIKey of 1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is YPOBUVIIOVMNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-10-12(17)9-11(14(21-3)13(10)20-2)16(15(18)19)7-5-4-6-8-16/h9H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid?
1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 312.79 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dimethoxy-4-methylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117497845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).