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

C33H37N3O4 — CID 70279925

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

1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(Z)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (PubChem CID 70279925) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(Z)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(Z)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
• PubChem CID: 70279925
• Molecular Formula: C33H37N3O4
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.28
• IUPAC Name: 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(Z)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
• SMILES: COCc1cc(/C=C\c2ccccc2OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)on1
• InChI: InChI=1S/C33H37N3O4/c1-38-24-29-22-31(40-34-29)17-16-26-10-8-9-15-32(26)39-25-30(37)23-35-18-20-36(21-19-35)33(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-17,22,30,33,37H,18-21,23-25H2,1H3/b17-16-
• InChIKey: HPAIRWXZDSNKJZ-MSUUIHNZSA-N
• XLogP: 5.14
• TPSA: 71.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(Z)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (CID 70279925) is 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(Z)-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-[2-[(Z)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?

The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(Z)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is COCc1cc(/C=C\c2ccccc2OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)on1.

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

The InChIKey is HPAIRWXZDSNKJZ-MSUUIHNZSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-38-24-29-22-31(40-34-29)17-16-26-10-8-9-15-32(26)39-25-30(37)23-35-18-20-36(21-19-35)33(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-17,22,30,33,37H,18-21,23-25H2,1H3/b17-16-.

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

1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(Z)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol has a molecular weight of 539.68 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(Z)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 70279925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).