4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid

C28H35FO6 — CID 161115945

IUPAC4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(CC(=O)c2cc(F)c(OC)c(OCCc3cccc(CCO)c3)c2)(C(=O)O)CC1
InChIInChI=1S/C28H35FO6/c1-3-19-7-11-28(12-8-19,27(32)33)18-24(31)22-16-23(29)26(34-2)25(17-22)35-14-10-21-6-4-5-20(15-21)9-13-30/h4-6,15-17,19,30H,3,7-14,18H2,1-2H3,(H,32,33)
InChIKeyUKHXYZFIJORYCK-UHFFFAOYSA-N
MW486.58 g/mol
LogP5.23
Rot. Bonds12

About 4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid

4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 161115945) has the molecular formula C28H35FO6 and a molecular weight of 486.58 g/mol. Its IUPAC name is 4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID161115945
Molecular FormulaC28H35FO6
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(CC(=O)c2cc(F)c(OC)c(OCCc3cccc(CCO)c3)c2)(C(=O)O)CC1
InChIInChI=1S/C28H35FO6/c1-3-19-7-11-28(12-8-19,27(32)33)18-24(31)22-16-23(29)26(34-2)25(17-22)35-14-10-21-6-4-5-20(15-21)9-13-30/h4-6,15-17,19,30H,3,7-14,18H2,1-2H3,(H,32,33)
InChIKeyUKHXYZFIJORYCK-UHFFFAOYSA-N
XLogP5.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid
CID 158295505
2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318437
1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 149300346
1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid
CID 123455404
N-[4-ethyl-1-(hydroxymethoxymethyl)cyclohexyl]-6-methoxy-5-(2-phenylethoxy)pyridine-3-carboxamide
CID 123222042
2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318496
1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65392667
1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 107889008
4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 67170579
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65394534
2-[2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318454
1-[(3-methoxyphenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425480

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 161115945) is 4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid is CCC1CCC(CC(=O)c2cc(F)c(OC)c(OCCc3cccc(CCO)c3)c2)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is UKHXYZFIJORYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FO6/c1-3-19-7-11-28(12-8-19,27(32)33)18-24(31)22-16-23(29)26(34-2)25(17-22)35-14-10-21-6-4-5-20(15-21)9-13-30/h4-6,15-17,19,30H,3,7-14,18H2,1-2H3,(H,32,33).
What are the key properties of 4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 486.58 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161115945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).