benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate

C41H40N4O8 — CID 129251141

About benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate

benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate (PubChem CID 129251141) has the molecular formula C41H40N4O8 and a molecular weight of 716.79 g/mol. Its IUPAC name is benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate.

Molecular Properties

• Compound Name: benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate
• PubChem CID: 129251141
• Molecular Formula: C41H40N4O8
• Molecular Weight: 716.79 g/mol
• Exact Mass: 716.28
• IUPAC Name: benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate
• SMILES: CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC(CON3C(=O)c4ccccc4C3=O)C(=O)OC(c3ccccc3)c3ccccc3)cc2)cn1
• InChI: InChI=1S/C41H40N4O8/c1-41(2,3)53-40(49)42-23-12-24-44-26-31(25-43-44)28-19-21-32(22-20-28)51-35(27-50-45-37(46)33-17-10-11-18-34(33)38(45)47)39(48)52-36(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-11,13-22,25-26,35-36H,12,23-24,27H2,1-3H3,(H,42,49)
• InChIKey: LSMJWSRVVOXENG-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 138.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.79
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate?

The IUPAC name of benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate (CID 129251141) is benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate.

What is the SMILES notation for benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate?

The canonical SMILES for benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate is CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC(CON3C(=O)c4ccccc4C3=O)C(=O)OC(c3ccccc3)c3ccccc3)cc2)cn1.

What is the InChIKey of benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate?

The InChIKey is LSMJWSRVVOXENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O8/c1-41(2,3)53-40(49)42-23-12-24-44-26-31(25-43-44)28-19-21-32(22-20-28)51-35(27-50-45-37(46)33-17-10-11-18-34(33)38(45)47)39(48)52-36(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-11,13-22,25-26,35-36H,12,23-24,27H2,1-3H3,(H,42,49).

What are the key properties of benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate?

benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate has a molecular weight of 716.79 g/mol, XLogP of 6.77, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate is sourced from PubChem (CID 129251141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).