dimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate

C26H38NO8P — CID 56950359

IUPACdimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate
SMILESCCOP(=O)(OCC)C1(c2ccccc2)O/C(=N\C(C)(C)CC(C)(C)C)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C26H38NO8P/c1-10-33-36(30,34-11-2)26(18-15-13-12-14-16-18)20(23(29)32-9)19(22(28)31-8)21(35-26)27-25(6,7)17-24(3,4)5/h12-16H,10-11,17H2,1-9H3/b27-21-
InChIKeySUCUFXRSOQOKMU-MEFGMAGPSA-N
MW523.56 g/mol
LogP5.39
Rot. Bonds10

About dimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate

dimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate (PubChem CID 56950359) has the molecular formula C26H38NO8P and a molecular weight of 523.56 g/mol. Its IUPAC name is dimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate
PubChem CID56950359
Molecular FormulaC26H38NO8P
Molecular Weight523.56 g/mol
Exact Mass523.23
IUPAC Namedimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate
SMILESCCOP(=O)(OCC)C1(c2ccccc2)O/C(=N\C(C)(C)CC(C)(C)C)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C26H38NO8P/c1-10-33-36(30,34-11-2)26(18-15-13-12-14-16-18)20(23(29)32-9)19(22(28)31-8)21(35-26)27-25(6,7)17-24(3,4)5/h12-16H,10-11,17H2,1-9H3/b27-21-
InChIKeySUCUFXRSOQOKMU-MEFGMAGPSA-N
XLogP5.39
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate (CID 56950359) is dimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate is CCOP(=O)(OCC)C1(c2ccccc2)O/C(=N\C(C)(C)CC(C)(C)C)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate?
The InChIKey is SUCUFXRSOQOKMU-MEFGMAGPSA-N. The full InChI is InChI=1S/C26H38NO8P/c1-10-33-36(30,34-11-2)26(18-15-13-12-14-16-18)20(23(29)32-9)19(22(28)31-8)21(35-26)27-25(6,7)17-24(3,4)5/h12-16H,10-11,17H2,1-9H3/b27-21-.
What are the key properties of dimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate?
dimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate has a molecular weight of 523.56 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate is sourced from PubChem (CID 56950359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).