1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid

C17H23FO4 — CID 117495343

IUPAC1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1c(C)c(C2(C(=O)O)CCCCC2)c(OC)c(C)c1F
InChIInChI=1S/C17H23FO4/c1-10-12(17(16(19)20)8-6-5-7-9-17)14(21-3)11(2)13(18)15(10)22-4/h5-9H2,1-4H3,(H,19,20)
InChIKeyIBZFECPHRBRWPC-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.75
Rot. Bonds4

About 1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid

1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117495343) has the molecular formula C17H23FO4 and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117495343
Molecular FormulaC17H23FO4
Molecular Weight310.37 g/mol
Exact Mass310.16
IUPAC Name1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1c(C)c(C2(C(=O)O)CCCCC2)c(OC)c(C)c1F
InChIInChI=1S/C17H23FO4/c1-10-12(17(16(19)20)8-6-5-7-9-17)14(21-3)11(2)13(18)15(10)22-4/h5-9H2,1-4H3,(H,19,20)
InChIKeyIBZFECPHRBRWPC-UHFFFAOYSA-N
XLogP3.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117469702
1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117477551
1-(2-fluoro-6-methoxy-3,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799157
1-(5-fluoro-3,4-dimethoxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117453646
1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117428788
1-(5-chloro-2,3-dimethoxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117481216
1-(5-fluoro-2-methoxy-3-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419827
1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117446124
1-(4-fluoro-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799155
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117497851
1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117400321
1-(2,6-difluoro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393686

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid (CID 117495343) is 1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid is COc1c(C)c(C2(C(=O)O)CCCCC2)c(OC)c(C)c1F.
What is the InChIKey of 1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is IBZFECPHRBRWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO4/c1-10-12(17(16(19)20)8-6-5-7-9-17)14(21-3)11(2)13(18)15(10)22-4/h5-9H2,1-4H3,(H,19,20).
What are the key properties of 1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid?
1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 310.37 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117495343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).