ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate

C26H32F2O4S — CID 67099268

IUPACethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate
SMILESCCOC(=O)C(c1ccc(SC)cc1)C(O)C1CCC(F)(F)CC1COCc1ccccc1
InChIInChI=1S/C26H32F2O4S/c1-3-32-25(30)23(19-9-11-21(33-2)12-10-19)24(29)22-13-14-26(27,28)15-20(22)17-31-16-18-7-5-4-6-8-18/h4-12,20,22-24,29H,3,13-17H2,1-2H3
InChIKeyWSYIVXRZIXODIS-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.68
Rot. Bonds10

About ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate

ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate (PubChem CID 67099268) has the molecular formula C26H32F2O4S and a molecular weight of 478.60 g/mol. Its IUPAC name is ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate
PubChem CID67099268
Molecular FormulaC26H32F2O4S
Molecular Weight478.60 g/mol
Exact Mass478.20
IUPAC Nameethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate
SMILESCCOC(=O)C(c1ccc(SC)cc1)C(O)C1CCC(F)(F)CC1COCc1ccccc1
InChIInChI=1S/C26H32F2O4S/c1-3-32-25(30)23(19-9-11-21(33-2)12-10-19)24(29)22-13-14-26(27,28)15-20(22)17-31-16-18-7-5-4-6-8-18/h4-12,20,22-24,29H,3,13-17H2,1-2H3
InChIKeyWSYIVXRZIXODIS-UHFFFAOYSA-N
XLogP5.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2R)-4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]methanol
CID 25130204
ethyl (2R,3R)-3-hydroxy-2-phenyl-4-phenylmethoxybutanoate
CID 100958275
ethyl (2S,3S)-3-hydroxy-2-phenyl-4-phenylmethoxybutanoate
CID 100958276
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695
ethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]cyclopentyl]acetate
CID 134303215
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
ethyl 2-(4-methylsulfanylphenoxy)-2-phenylacetate
CID 106676827
ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 141007398
1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 85086376
ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate
CID 100966203

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate?
The IUPAC name of ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate (CID 67099268) is ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate?
The canonical SMILES for ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate is CCOC(=O)C(c1ccc(SC)cc1)C(O)C1CCC(F)(F)CC1COCc1ccccc1.
What is the InChIKey of ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate?
The InChIKey is WSYIVXRZIXODIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2O4S/c1-3-32-25(30)23(19-9-11-21(33-2)12-10-19)24(29)22-13-14-26(27,28)15-20(22)17-31-16-18-7-5-4-6-8-18/h4-12,20,22-24,29H,3,13-17H2,1-2H3.
What are the key properties of ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate?
ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate has a molecular weight of 478.60 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-3-hydroxy-2-(4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 67099268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).