N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide

C32H33N4O8P — CID 90779054

About N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide

N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide (PubChem CID 90779054) has the molecular formula C32H33N4O8P and a molecular weight of 632.61 g/mol. Its IUPAC name is N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide
• PubChem CID: 90779054
• Molecular Formula: C32H33N4O8P
• Molecular Weight: 632.61 g/mol
• Exact Mass: 632.20
• IUPAC Name: N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide
• SMILES: CCOP(=O)(C=Cc1cn(-c2ccccc2)nc1NC(=O)c1ccc(OCc2nc(-c3ccco3)oc2C)c(OC)c1)OCC
• InChI: InChI=1S/C32H33N4O8P/c1-5-42-45(38,43-6-2)18-16-24-20-36(25-11-8-7-9-12-25)35-30(24)34-31(37)23-14-15-27(29(19-23)39-4)41-21-26-22(3)44-32(33-26)28-13-10-17-40-28/h7-20H,5-6,21H2,1-4H3,(H,34,35,37)
• InChIKey: ZBBWYPJAIKXLQK-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 140.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.61
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide?

The IUPAC name of N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide (CID 90779054) is N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide.

What is the SMILES notation for N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide?

The canonical SMILES for N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide is CCOP(=O)(C=Cc1cn(-c2ccccc2)nc1NC(=O)c1ccc(OCc2nc(-c3ccco3)oc2C)c(OC)c1)OCC.

What is the InChIKey of N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide?

The InChIKey is ZBBWYPJAIKXLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N4O8P/c1-5-42-45(38,43-6-2)18-16-24-20-36(25-11-8-7-9-12-25)35-30(24)34-31(37)23-14-15-27(29(19-23)39-4)41-21-26-22(3)44-32(33-26)28-13-10-17-40-28/h7-20H,5-6,21H2,1-4H3,(H,34,35,37).

What are the key properties of N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide?

N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide has a molecular weight of 632.61 g/mol, XLogP of 7.51, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide is sourced from PubChem (CID 90779054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).