2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid

C23H34F2O7S — CID 171076151

IUPAC2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid
SMILESCCOC(=O)CCc1cccc(C(C)(CCC(F)(F)C(C)(C)CS(=O)(=O)CCO)C(=O)O)c1
InChIInChI=1S/C23H34F2O7S/c1-5-32-19(27)10-9-17-7-6-8-18(15-17)22(4,20(28)29)11-12-23(24,25)21(2,3)16-33(30,31)14-13-26/h6-8,15,26H,5,9-14,16H2,1-4H3,(H,28,29)
InChIKeyCUOCNCCLCURPGR-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.37
Rot. Bonds14

About 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid

2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid (PubChem CID 171076151) has the molecular formula C23H34F2O7S and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid.

Molecular Properties

Compound Name2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid
PubChem CID171076151
Molecular FormulaC23H34F2O7S
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Name2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid
SMILESCCOC(=O)CCc1cccc(C(C)(CCC(F)(F)C(C)(C)CS(=O)(=O)CCO)C(=O)O)c1
InChIInChI=1S/C23H34F2O7S/c1-5-32-19(27)10-9-17-7-6-8-18(15-17)22(4,20(28)29)11-12-23(24,25)21(2,3)16-33(30,31)14-13-26/h6-8,15,26H,5,9-14,16H2,1-4H3,(H,28,29)
InChIKeyCUOCNCCLCURPGR-UHFFFAOYSA-N
XLogP3.37
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid with MolForge

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Related Compounds

2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
CID 174260329
benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate
CID 171077411
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
(2R)-7-(2-hydroxyethylsulfonyl)-N',2,6,6-tetramethyl-2-(3-propylphenyl)heptanehydrazide
CID 174263551
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate
CID 171076768
7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid
CID 171077891
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
(2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid
CID 174263873
ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 43174233
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid?
The IUPAC name of 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid (CID 171076151) is 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid.
What is the SMILES notation for 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid?
The canonical SMILES for 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid is CCOC(=O)CCc1cccc(C(C)(CCC(F)(F)C(C)(C)CS(=O)(=O)CCO)C(=O)O)c1.
What is the InChIKey of 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid?
The InChIKey is CUOCNCCLCURPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2O7S/c1-5-32-19(27)10-9-17-7-6-8-18(15-17)22(4,20(28)29)11-12-23(24,25)21(2,3)16-33(30,31)14-13-26/h6-8,15,26H,5,9-14,16H2,1-4H3,(H,28,29).
What are the key properties of 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid?
2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid has a molecular weight of 492.58 g/mol, XLogP of 3.37, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid is sourced from PubChem (CID 171076151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).