2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide

C26H33N4O4P — CID 132542044

IUPAC2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide
SMILESCCOP(=O)(/C=C/c1cccc(C)c1CC(=O)NC(C)(C)c1cn(-c2ccccc2)nn1)OCC
InChIInChI=1S/C26H33N4O4P/c1-6-33-35(32,34-7-2)17-16-21-13-11-12-20(3)23(21)18-25(31)27-26(4,5)24-19-30(29-28-24)22-14-9-8-10-15-22/h8-17,19H,6-7,18H2,1-5H3,(H,27,31)/b17-16+
InChIKeyJQHIVMULPQFARZ-WUKNDPDISA-N
MW496.55 g/mol
LogP5.41
Rot. Bonds11

About 2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide

2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide (PubChem CID 132542044) has the molecular formula C26H33N4O4P and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide
PubChem CID132542044
Molecular FormulaC26H33N4O4P
Molecular Weight496.55 g/mol
Exact Mass496.22
IUPAC Name2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide
SMILESCCOP(=O)(/C=C/c1cccc(C)c1CC(=O)NC(C)(C)c1cn(-c2ccccc2)nn1)OCC
InChIInChI=1S/C26H33N4O4P/c1-6-33-35(32,34-7-2)17-16-21-13-11-12-20(3)23(21)18-25(31)27-26(4,5)24-19-30(29-28-24)22-14-9-8-10-15-22/h8-17,19H,6-7,18H2,1-5H3,(H,27,31)/b17-16+
InChIKeyJQHIVMULPQFARZ-WUKNDPDISA-N
XLogP5.41
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
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 2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide?
The IUPAC name of 2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide (CID 132542044) is 2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide.
What is the SMILES notation for 2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide?
The canonical SMILES for 2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide is CCOP(=O)(/C=C/c1cccc(C)c1CC(=O)NC(C)(C)c1cn(-c2ccccc2)nn1)OCC.
What is the InChIKey of 2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide?
The InChIKey is JQHIVMULPQFARZ-WUKNDPDISA-N. The full InChI is InChI=1S/C26H33N4O4P/c1-6-33-35(32,34-7-2)17-16-21-13-11-12-20(3)23(21)18-25(31)27-26(4,5)24-19-30(29-28-24)22-14-9-8-10-15-22/h8-17,19H,6-7,18H2,1-5H3,(H,27,31)/b17-16+.
What are the key properties of 2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide?
2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide has a molecular weight of 496.55 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide is sourced from PubChem (CID 132542044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).