1-(2-benzhydrylidenepiperidin-1-yl)-3-[4,5-dimethoxy-2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

C36H40N2O6 — CID 67755335

About 1-(2-benzhydrylidenepiperidin-1-yl)-3-[4,5-dimethoxy-2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

1-(2-benzhydrylidenepiperidin-1-yl)-3-[4,5-dimethoxy-2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (PubChem CID 67755335) has the molecular formula C36H40N2O6 and a molecular weight of 596.72 g/mol. Its IUPAC name is 1-(2-benzhydrylidenepiperidin-1-yl)-3-[4,5-dimethoxy-2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(2-benzhydrylidenepiperidin-1-yl)-3-[4,5-dimethoxy-2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
• PubChem CID: 67755335
• Molecular Formula: C36H40N2O6
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.29
• IUPAC Name: 1-(2-benzhydrylidenepiperidin-1-yl)-3-[4,5-dimethoxy-2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
• SMILES: COCc1cc(C=Cc2cc(OC)c(OC)cc2OCC(O)CN2CCCCC2=C(c2ccccc2)c2ccccc2)on1
• InChI: InChI=1S/C36H40N2O6/c1-40-24-29-21-31(44-37-29)18-17-28-20-34(41-2)35(42-3)22-33(28)43-25-30(39)23-38-19-11-10-16-32(38)36(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-9,12-15,17-18,20-22,30,39H,10-11,16,19,23-25H2,1-3H3
• InChIKey: IENRZYGWJFOXSY-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 86.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzhydrylidenepiperidin-1-yl)-3-[4,5-dimethoxy-2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?

The IUPAC name of 1-(2-benzhydrylidenepiperidin-1-yl)-3-[4,5-dimethoxy-2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (CID 67755335) is 1-(2-benzhydrylidenepiperidin-1-yl)-3-[4,5-dimethoxy-2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-(2-benzhydrylidenepiperidin-1-yl)-3-[4,5-dimethoxy-2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?

The canonical SMILES for 1-(2-benzhydrylidenepiperidin-1-yl)-3-[4,5-dimethoxy-2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is COCc1cc(C=Cc2cc(OC)c(OC)cc2OCC(O)CN2CCCCC2=C(c2ccccc2)c2ccccc2)on1.

What is the InChIKey of 1-(2-benzhydrylidenepiperidin-1-yl)-3-[4,5-dimethoxy-2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?

The InChIKey is IENRZYGWJFOXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O6/c1-40-24-29-21-31(44-37-29)18-17-28-20-34(41-2)35(42-3)22-33(28)43-25-30(39)23-38-19-11-10-16-32(38)36(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-9,12-15,17-18,20-22,30,39H,10-11,16,19,23-25H2,1-3H3.

What are the key properties of 1-(2-benzhydrylidenepiperidin-1-yl)-3-[4,5-dimethoxy-2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?

1-(2-benzhydrylidenepiperidin-1-yl)-3-[4,5-dimethoxy-2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol has a molecular weight of 596.72 g/mol, XLogP of 6.69, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-benzhydrylidenepiperidin-1-yl)-3-[4,5-dimethoxy-2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 67755335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).