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

C37H39BrN2O8 — CID 68502204

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

benzyl 3-[(2-bromo-3-nitrophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 68502204) has the molecular formula C37H39BrN2O8 and a molecular weight of 719.63 g/mol. Its IUPAC name is benzyl 3-[(2-bromo-3-nitrophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[(2-bromo-3-nitrophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• PubChem CID: 68502204
• Molecular Formula: C37H39BrN2O8
• Molecular Weight: 719.63 g/mol
• Exact Mass: 718.19
• IUPAC Name: benzyl 3-[(2-bromo-3-nitrophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2OCc2cccc([N+](=O)[O-])c2Br)cc1
• InChI: InChI=1S/C37H39BrN2O8/c1-44-34-14-6-5-11-29(34)25-45-21-8-22-46-31-17-15-28(16-18-31)32-19-20-39(37(41)48-24-27-9-3-2-4-10-27)23-35(32)47-26-30-12-7-13-33(36(30)38)40(42)43/h2-7,9-18,32,35H,8,19-26H2,1H3
• InChIKey: IKWZWOFGEZIFDL-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 109.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.63
LogP ≤ 5	8.06
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 3-[(2-bromo-3-nitrophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 3-[(2-bromo-3-nitrophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (CID 68502204) is benzyl 3-[(2-bromo-3-nitrophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

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

The canonical SMILES for benzyl 3-[(2-bromo-3-nitrophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2OCc2cccc([N+](=O)[O-])c2Br)cc1.

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

The InChIKey is IKWZWOFGEZIFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39BrN2O8/c1-44-34-14-6-5-11-29(34)25-45-21-8-22-46-31-17-15-28(16-18-31)32-19-20-39(37(41)48-24-27-9-3-2-4-10-27)23-35(32)47-26-30-12-7-13-33(36(30)38)40(42)43/h2-7,9-18,32,35H,8,19-26H2,1H3.

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

benzyl 3-[(2-bromo-3-nitrophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 719.63 g/mol, XLogP of 8.06, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(2-bromo-3-nitrophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68502204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).