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

C26H30F2O4S — CID 67099182

IUPACethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-2-(4-methylsulfanylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)C1CCC(F)(F)CC1COCc1ccccc1)c1ccc(SC)cc1
InChIInChI=1S/C26H30F2O4S/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/h4-12,20,22-23H,3,13-17H2,1-2H3
InChIKeyFGSDPHHCPFKGNV-UHFFFAOYSA-N
MW476.59 g/mol
LogP5.89
Rot. Bonds10

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

ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-2-(4-methylsulfanylphenyl)-3-oxopropanoate (PubChem CID 67099182) has the molecular formula C26H30F2O4S and a molecular weight of 476.59 g/mol. Its IUPAC name is ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-2-(4-methylsulfanylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-2-(4-methylsulfanylphenyl)-3-oxopropanoate
PubChem CID67099182
Molecular FormulaC26H30F2O4S
Molecular Weight476.59 g/mol
Exact Mass476.18
IUPAC Nameethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-2-(4-methylsulfanylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)C1CCC(F)(F)CC1COCc1ccccc1)c1ccc(SC)cc1
InChIInChI=1S/C26H30F2O4S/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/h4-12,20,22-23H,3,13-17H2,1-2H3
InChIKeyFGSDPHHCPFKGNV-UHFFFAOYSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-2-(4-methylsulfanylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-2-(4-methylsulfanylphenyl)-3-oxopropanoate (CID 67099182) is ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-2-(4-methylsulfanylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-2-(4-methylsulfanylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-2-(4-methylsulfanylphenyl)-3-oxopropanoate is CCOC(=O)C(C(=O)C1CCC(F)(F)CC1COCc1ccccc1)c1ccc(SC)cc1.
What is the InChIKey of ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-2-(4-methylsulfanylphenyl)-3-oxopropanoate?
The InChIKey is FGSDPHHCPFKGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2O4S/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/h4-12,20,22-23H,3,13-17H2,1-2H3.
What are the key properties of ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-2-(4-methylsulfanylphenyl)-3-oxopropanoate?
ethyl 3-[4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]-2-(4-methylsulfanylphenyl)-3-oxopropanoate has a molecular weight of 476.59 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 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]-2-(4-methylsulfanylphenyl)-3-oxopropanoate is sourced from PubChem (CID 67099182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).