N-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide

C27H26N3O4P — CID 5468398

IUPACN-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide
SMILESCOP(=O)(OC)/C(=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC=O
InChIInChI=1S/C27H26N3O4P/c1-33-35(32,34-2)26(29-21-31)18-25-19-30(20-28-25)27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-21H,1-2H3,(H,29,31)/b26-18+
InChIKeyZLAPORNFYHVNOP-NLRVBDNBSA-N
MW487.50 g/mol
LogP5.25
Rot. Bonds10

About N-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide

N-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide (PubChem CID 5468398) has the molecular formula C27H26N3O4P and a molecular weight of 487.50 g/mol. Its IUPAC name is N-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide.

Molecular Properties

Compound NameN-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide
PubChem CID5468398
Molecular FormulaC27H26N3O4P
Molecular Weight487.50 g/mol
Exact Mass487.17
IUPAC NameN-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide
SMILESCOP(=O)(OC)/C(=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC=O
InChIInChI=1S/C27H26N3O4P/c1-33-35(32,34-2)26(29-21-31)18-25-19-30(20-28-25)27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-21H,1-2H3,(H,29,31)/b26-18+
InChIKeyZLAPORNFYHVNOP-NLRVBDNBSA-N
XLogP5.25
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide?
The IUPAC name of N-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide (CID 5468398) is N-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide.
What is the SMILES notation for N-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide?
The canonical SMILES for N-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide is COP(=O)(OC)/C(=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC=O.
What is the InChIKey of N-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide?
The InChIKey is ZLAPORNFYHVNOP-NLRVBDNBSA-N. The full InChI is InChI=1S/C27H26N3O4P/c1-33-35(32,34-2)26(29-21-31)18-25-19-30(20-28-25)27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-21H,1-2H3,(H,29,31)/b26-18+.
What are the key properties of N-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide?
N-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide has a molecular weight of 487.50 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide is sourced from PubChem (CID 5468398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).