benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(3-nitrophenyl)methoxy]piperidine-1-carboxylate

C37H40N2O8 — CID 68572892

About benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(3-nitrophenyl)methoxy]piperidine-1-carboxylate

benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(3-nitrophenyl)methoxy]piperidine-1-carboxylate (PubChem CID 68572892) has the molecular formula C37H40N2O8 and a molecular weight of 640.73 g/mol. Its IUPAC name is benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(3-nitrophenyl)methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(3-nitrophenyl)methoxy]piperidine-1-carboxylate
• PubChem CID: 68572892
• Molecular Formula: C37H40N2O8
• Molecular Weight: 640.73 g/mol
• Exact Mass: 640.28
• IUPAC Name: benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(3-nitrophenyl)methoxy]piperidine-1-carboxylate
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2OCc2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C37H40N2O8/c1-43-35-14-6-5-12-31(35)27-44-21-8-22-45-33-17-15-30(16-18-33)34-19-20-38(37(40)47-25-28-9-3-2-4-10-28)24-36(34)46-26-29-11-7-13-32(23-29)39(41)42/h2-7,9-18,23,34,36H,8,19-22,24-27H2,1H3
• InChIKey: WPHQFDMTYBAOPH-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 109.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.73
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(3-nitrophenyl)methoxy]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(3-nitrophenyl)methoxy]piperidine-1-carboxylate (CID 68572892) is benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(3-nitrophenyl)methoxy]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(3-nitrophenyl)methoxy]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(3-nitrophenyl)methoxy]piperidine-1-carboxylate is COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2OCc2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(3-nitrophenyl)methoxy]piperidine-1-carboxylate?

The InChIKey is WPHQFDMTYBAOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O8/c1-43-35-14-6-5-12-31(35)27-44-21-8-22-45-33-17-15-30(16-18-33)34-19-20-38(37(40)47-25-28-9-3-2-4-10-28)24-36(34)46-26-29-11-7-13-32(23-29)39(41)42/h2-7,9-18,23,34,36H,8,19-22,24-27H2,1H3.

What are the key properties of benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(3-nitrophenyl)methoxy]piperidine-1-carboxylate?

benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(3-nitrophenyl)methoxy]piperidine-1-carboxylate has a molecular weight of 640.73 g/mol, XLogP of 7.30, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(3-nitrophenyl)methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68572892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).