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

C38H39N3O4 — CID 19958844

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

1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethenyl]phenoxy]propan-2-ol (PubChem CID 19958844) has the molecular formula C38H39N3O4 and a molecular weight of 601.75 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethenyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethenyl]phenoxy]propan-2-ol
• PubChem CID: 19958844
• Molecular Formula: C38H39N3O4
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.29
• IUPAC Name: 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethenyl]phenoxy]propan-2-ol
• SMILES: COc1ccc(-c2nc(/C=C/c3ccccc3OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)co2)cc1
• InChI: InChI=1S/C38H39N3O4/c1-43-35-20-17-32(18-21-35)38-39-33(27-45-38)19-16-29-10-8-9-15-36(29)44-28-34(42)26-40-22-24-41(25-23-40)37(30-11-4-2-5-12-30)31-13-6-3-7-14-31/h2-21,27,34,37,42H,22-26,28H2,1H3/b19-16+
• InChIKey: MMOQYLDIWJJLFD-KNTRCKAVSA-N
• XLogP: 6.67
• TPSA: 71.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	6.67
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-[(E)-2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethenyl]phenoxy]propan-2-ol?

The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethenyl]phenoxy]propan-2-ol (CID 19958844) is 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethenyl]phenoxy]propan-2-ol.

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

The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethenyl]phenoxy]propan-2-ol is COc1ccc(-c2nc(/C=C/c3ccccc3OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)co2)cc1.

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

The InChIKey is MMOQYLDIWJJLFD-KNTRCKAVSA-N. The full InChI is InChI=1S/C38H39N3O4/c1-43-35-20-17-32(18-21-35)38-39-33(27-45-38)19-16-29-10-8-9-15-36(29)44-28-34(42)26-40-22-24-41(25-23-40)37(30-11-4-2-5-12-30)31-13-6-3-7-14-31/h2-21,27,34,37,42H,22-26,28H2,1H3/b19-16+.

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

1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethenyl]phenoxy]propan-2-ol has a molecular weight of 601.75 g/mol, XLogP of 6.67, 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-[(E)-2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 19958844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).