ethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate

C20H30FO6PS — CID 10694763

IUPACethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate
SMILESCCOC(=O)C(C(SCC(=O)c1ccc(F)cc1)C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C20H30FO6PS/c1-6-25-20(23)18(28(24,26-7-2)27-8-3)19(14(4)5)29-13-17(22)15-9-11-16(21)12-10-15/h9-12,14,18-19H,6-8,13H2,1-5H3
InChIKeyFHIOJVGSGVLDSN-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.96
Rot. Bonds13

About ethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate

ethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate (PubChem CID 10694763) has the molecular formula C20H30FO6PS and a molecular weight of 448.49 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate
PubChem CID10694763
Molecular FormulaC20H30FO6PS
Molecular Weight448.49 g/mol
Exact Mass448.15
IUPAC Nameethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate
SMILESCCOC(=O)C(C(SCC(=O)c1ccc(F)cc1)C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C20H30FO6PS/c1-6-25-20(23)18(28(24,26-7-2)27-8-3)19(14(4)5)29-13-17(22)15-9-11-16(21)12-10-15/h9-12,14,18-19H,6-8,13H2,1-5H3
InChIKeyFHIOJVGSGVLDSN-UHFFFAOYSA-N
XLogP4.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate?
The IUPAC name of ethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate (CID 10694763) is ethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate.
What is the SMILES notation for ethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate?
The canonical SMILES for ethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate is CCOC(=O)C(C(SCC(=O)c1ccc(F)cc1)C(C)C)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate?
The InChIKey is FHIOJVGSGVLDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FO6PS/c1-6-25-20(23)18(28(24,26-7-2)27-8-3)19(14(4)5)29-13-17(22)15-9-11-16(21)12-10-15/h9-12,14,18-19H,6-8,13H2,1-5H3.
What are the key properties of ethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate?
ethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate has a molecular weight of 448.49 g/mol, XLogP of 4.96, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate is sourced from PubChem (CID 10694763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).