1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid

C17H23FO3 — CID 117474947

IUPAC1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCCCC2)cc(F)c1C(C)C
InChIInChI=1S/C17H23FO3/c1-11(2)15-13(18)9-12(10-14(15)21-3)17(16(19)20)7-5-4-6-8-17/h9-11H,4-8H2,1-3H3,(H,19,20)
InChIKeyAFBVKPGXVOKHGU-UHFFFAOYSA-N
MW294.37 g/mol
LogP4.24
Rot. Bonds4

About 1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid

1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117474947) has the molecular formula C17H23FO3 and a molecular weight of 294.37 g/mol. Its IUPAC name is 1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117474947
Molecular FormulaC17H23FO3
Molecular Weight294.37 g/mol
Exact Mass294.16
IUPAC Name1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCCCC2)cc(F)c1C(C)C
InChIInChI=1S/C17H23FO3/c1-11(2)15-13(18)9-12(10-14(15)21-3)17(16(19)20)7-5-4-6-8-17/h9-11H,4-8H2,1-3H3,(H,19,20)
InChIKeyAFBVKPGXVOKHGU-UHFFFAOYSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352802
1-(3-methoxy-4-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117410626
1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid
CID 117477567
1-(4-chloro-3-fluoro-5-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117363594
1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclobutan-1-amine
CID 117347276
1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclopropan-1-amine
CID 84789141
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695
1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid
CID 117495291
1-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 16769454
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419815
1-(3-hydroxy-4,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383430
1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
CID 117424245

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid (CID 117474947) is 1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid is COc1cc(C2(C(=O)O)CCCCC2)cc(F)c1C(C)C.
What is the InChIKey of 1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is AFBVKPGXVOKHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO3/c1-11(2)15-13(18)9-12(10-14(15)21-3)17(16(19)20)7-5-4-6-8-17/h9-11H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid?
1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 294.37 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117474947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).