4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid

C17H21FO6 — CID 163395487

IUPAC4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid
SMILESCOC(=O)c1cc(OC2CCC(C)(C(=O)O)CC2)c(F)cc1OC
InChIInChI=1S/C17H21FO6/c1-17(16(20)21)6-4-10(5-7-17)24-14-8-11(15(19)23-3)13(22-2)9-12(14)18/h8-10H,4-7H2,1-3H3,(H,20,21)
InChIKeyMDHYHYZZMVREJJ-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.03
Rot. Bonds5

About 4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid

4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid (PubChem CID 163395487) has the molecular formula C17H21FO6 and a molecular weight of 340.35 g/mol. Its IUPAC name is 4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid
PubChem CID163395487
Molecular FormulaC17H21FO6
Molecular Weight340.35 g/mol
Exact Mass340.13
IUPAC Name4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid
SMILESCOC(=O)c1cc(OC2CCC(C)(C(=O)O)CC2)c(F)cc1OC
InChIInChI=1S/C17H21FO6/c1-17(16(20)21)6-4-10(5-7-17)24-14-8-11(15(19)23-3)13(22-2)9-12(14)18/h8-10H,4-7H2,1-3H3,(H,20,21)
InChIKeyMDHYHYZZMVREJJ-UHFFFAOYSA-N
XLogP3.03
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[[(1S,2R,3S,4R)-3-(cyclobutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395400
4-fluoro-5-[4-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-methoxybenzamide
CID 167110965
4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid
CID 170365424
4-[5-[[3-[(2,2-dimethylcyclopentyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398510
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(1S)-1-(1-methylcyclopropyl)ethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398026
4-[5-[[(1S,2R,3S,4R)-3-(dicyclopropylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 176550120
4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395304
4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395407
4-[2-fluoro-4-methoxy-5-[[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167111203
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395232
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(2-methoxy-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395729
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclohexyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395266

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid (CID 163395487) is 4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid is COC(=O)c1cc(OC2CCC(C)(C(=O)O)CC2)c(F)cc1OC.
What is the InChIKey of 4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is MDHYHYZZMVREJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO6/c1-17(16(20)21)6-4-10(5-7-17)24-14-8-11(15(19)23-3)13(22-2)9-12(14)18/h8-10H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid?
4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 340.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 163395487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).