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

C35H41N3O6 — CID 19958824

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

1-(4-benzhydrylpiperazin-1-yl)-3-[4,5-dimethoxy-2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (PubChem CID 19958824) has the molecular formula C35H41N3O6 and a molecular weight of 599.73 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[4,5-dimethoxy-2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(4-benzhydrylpiperazin-1-yl)-3-[4,5-dimethoxy-2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
• PubChem CID: 19958824
• Molecular Formula: C35H41N3O6
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.30
• IUPAC Name: 1-(4-benzhydrylpiperazin-1-yl)-3-[4,5-dimethoxy-2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
• SMILES: COCc1cc(/C=C/c2cc(OC)c(OC)cc2OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)on1
• InChI: InChI=1S/C35H41N3O6/c1-40-24-29-21-31(44-36-29)15-14-28-20-33(41-2)34(42-3)22-32(28)43-25-30(39)23-37-16-18-38(19-17-37)35(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,20-22,30,35,39H,16-19,23-25H2,1-3H3/b15-14+
• InChIKey: QEQJOKZWSSFNEL-CCEZHUSRSA-N
• XLogP: 5.16
• TPSA: 89.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[4,5-dimethoxy-2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (CID 19958824) is 1-(4-benzhydrylpiperazin-1-yl)-3-[4,5-dimethoxy-2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.

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

The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[4,5-dimethoxy-2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is COCc1cc(/C=C/c2cc(OC)c(OC)cc2OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)on1.

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

The InChIKey is QEQJOKZWSSFNEL-CCEZHUSRSA-N. The full InChI is InChI=1S/C35H41N3O6/c1-40-24-29-21-31(44-36-29)15-14-28-20-33(41-2)34(42-3)22-32(28)43-25-30(39)23-37-16-18-38(19-17-37)35(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,20-22,30,35,39H,16-19,23-25H2,1-3H3/b15-14+.

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

1-(4-benzhydrylpiperazin-1-yl)-3-[4,5-dimethoxy-2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol has a molecular weight of 599.73 g/mol, XLogP of 5.16, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzhydrylpiperazin-1-yl)-3-[4,5-dimethoxy-2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 19958824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).