1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate

C20H26F3O7P — CID 163274332

IUPAC1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate
SMILESCCOP(=O)(OCC)C(CC(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1)C(=O)OC
InChIInChI=1S/C20H26F3O7P/c1-4-28-31(26,29-5-2)16(18(25)27-3)13-17(24)30-19(11-6-12-19)14-7-9-15(10-8-14)20(21,22)23/h7-10,16H,4-6,11-13H2,1-3H3
InChIKeyISCDEDFZXKZLFP-UHFFFAOYSA-N
MW466.39 g/mol
LogP4.83
Rot. Bonds10

About 1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate

1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate (PubChem CID 163274332) has the molecular formula C20H26F3O7P and a molecular weight of 466.39 g/mol. Its IUPAC name is 1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate
PubChem CID163274332
Molecular FormulaC20H26F3O7P
Molecular Weight466.39 g/mol
Exact Mass466.14
IUPAC Name1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate
SMILESCCOP(=O)(OCC)C(CC(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1)C(=O)OC
InChIInChI=1S/C20H26F3O7P/c1-4-28-31(26,29-5-2)16(18(25)27-3)13-17(24)30-19(11-6-12-19)14-7-9-15(10-8-14)20(21,22)23/h7-10,16H,4-6,11-13H2,1-3H3
InChIKeyISCDEDFZXKZLFP-UHFFFAOYSA-N
XLogP4.83
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 54.83
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 1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate?
The IUPAC name of 1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate (CID 163274332) is 1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate?
The canonical SMILES for 1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate is CCOP(=O)(OCC)C(CC(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1)C(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate?
The InChIKey is ISCDEDFZXKZLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3O7P/c1-4-28-31(26,29-5-2)16(18(25)27-3)13-17(24)30-19(11-6-12-19)14-7-9-15(10-8-14)20(21,22)23/h7-10,16H,4-6,11-13H2,1-3H3.
What are the key properties of 1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate?
1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate has a molecular weight of 466.39 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylbutanedioate is sourced from PubChem (CID 163274332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).