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

IUPAC2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol
SMILESCCOP(=O)(C=Cc1cn(CCO)nc1OCc1ccc(OCc2nc(-c3ccco3)oc2C)c(OC)c1)OCC
InChIInChI=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
InChIKeyBDHYFQIRNYDWMI-UHFFFAOYSA-N
MW587.57 g/mol
LogP5.84
Rot. Bonds16

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 Name2-[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 CID91390601
Molecular FormulaC28H34N3O9P
Molecular Weight587.57 g/mol
Exact Mass587.20
IUPAC Name2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol
SMILESCCOP(=O)(C=Cc1cn(CCO)nc1OCc1ccc(OCc2nc(-c3ccco3)oc2C)c(OC)c1)OCC
InChIInChI=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
InChIKeyBDHYFQIRNYDWMI-UHFFFAOYSA-N
XLogP5.84
TPSA140.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).