1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid

C15H19FO5 — CID 117480789

IUPAC1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCCCC2)c(O)c(F)c1OC
InChIInChI=1S/C15H19FO5/c1-20-10-8-9(12(17)11(16)13(10)21-2)15(14(18)19)6-4-3-5-7-15/h8,17H,3-7H2,1-2H3,(H,18,19)
InChIKeyWHFSNWMCVXAJRF-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.84
Rot. Bonds4

About 1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid

1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117480789) has the molecular formula C15H19FO5 and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID117480789
Molecular FormulaC15H19FO5
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Name1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCCCC2)c(O)c(F)c1OC
InChIInChI=1S/C15H19FO5/c1-20-10-8-9(12(17)11(16)13(10)21-2)15(14(18)19)6-4-3-5-7-15/h8,17H,3-7H2,1-2H3,(H,18,19)
InChIKeyWHFSNWMCVXAJRF-UHFFFAOYSA-N
XLogP2.84
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383426
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-(2-hydroxy-5-methoxy-3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117344803
1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117477551
1-(2-fluoro-3-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352800
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117477555
1-(2-fluoro-4-hydroxy-5-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117324881
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419815
1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117495347
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid (CID 117480789) is 1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid is COc1cc(C2(C(=O)O)CCCCC2)c(O)c(F)c1OC.
What is the InChIKey of 1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is WHFSNWMCVXAJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO5/c1-20-10-8-9(12(17)11(16)13(10)21-2)15(14(18)19)6-4-3-5-7-15/h8,17H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid?
1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 298.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117480789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).