2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol

C28H34N3O9P — CID 91390601

About 2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol

2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol (PubChem CID 91390601) has the molecular formula C28H34N3O9P and a molecular weight of 587.57 g/mol. Its IUPAC name is 2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol
• PubChem CID: 91390601
• Molecular Formula: C28H34N3O9P
• Molecular Weight: 587.57 g/mol
• Exact Mass: 587.20
• IUPAC Name: 2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol
• SMILES: CCOP(=O)(C=Cc1cn(CCO)nc1OCc1ccc(OCc2nc(-c3ccco3)oc2C)c(OC)c1)OCC
• InChI: InChI=1S/C28H34N3O9P/c1-5-38-41(33,39-6-2)15-11-22-17-31(12-13-32)30-27(22)37-18-21-9-10-24(26(16-21)34-4)36-19-23-20(3)40-28(29-23)25-8-7-14-35-25/h7-11,14-17,32H,5-6,12-13,18-19H2,1-4H3
• InChIKey: BDHYFQIRNYDWMI-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 140.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.57
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol (CID 91390601) is 2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol.

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

The canonical SMILES for 2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol is CCOP(=O)(C=Cc1cn(CCO)nc1OCc1ccc(OCc2nc(-c3ccco3)oc2C)c(OC)c1)OCC.

What is the InChIKey of 2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol?

The InChIKey is BDHYFQIRNYDWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N3O9P/c1-5-38-41(33,39-6-2)15-11-22-17-31(12-13-32)30-27(22)37-18-21-9-10-24(26(16-21)34-4)36-19-23-20(3)40-28(29-23)25-8-7-14-35-25/h7-11,14-17,32H,5-6,12-13,18-19H2,1-4H3.

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

2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol has a molecular weight of 587.57 g/mol, XLogP of 5.84, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol is sourced from PubChem (CID 91390601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).