1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate

C34H29N4O4P — CID 142212382

About 1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate

1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate (PubChem CID 142212382) has the molecular formula C34H29N4O4P and a molecular weight of 588.60 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate.

Molecular Properties

• Compound Name: 1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate
• PubChem CID: 142212382
• Molecular Formula: C34H29N4O4P
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.19
• IUPAC Name: 1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate
• SMILES: CC(Cc1nnc(-c2ccccc2)o1)OC(=O)NCC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H29N4O4P/c1-25(22-32-37-38-33(42-32)26-14-6-2-7-15-26)41-34(40)36-24-30(39)31(23-35)43(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,25H,22,24H2,1H3,(H,36,40)
• InChIKey: UUEVIAOOLOCYAV-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 118.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.60
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate?

The IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate (CID 142212382) is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate.

What is the SMILES notation for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate?

The canonical SMILES for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate is CC(Cc1nnc(-c2ccccc2)o1)OC(=O)NCC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate?

The InChIKey is UUEVIAOOLOCYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N4O4P/c1-25(22-32-37-38-33(42-32)26-14-6-2-7-15-26)41-34(40)36-24-30(39)31(23-35)43(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,25H,22,24H2,1H3,(H,36,40).

What are the key properties of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate?

1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate has a molecular weight of 588.60 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate is sourced from PubChem (CID 142212382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).