[1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate

C30H35N3O8 — CID 68967040

About [1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate

[1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate (PubChem CID 68967040) has the molecular formula C30H35N3O8 and a molecular weight of 565.62 g/mol. Its IUPAC name is [1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate
• PubChem CID: 68967040
• Molecular Formula: C30H35N3O8
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.24
• IUPAC Name: [1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate
• SMILES: COc1cc([N+](=O)[O-])ccc1Oc1ccc(COc2ccc(OC3CCN(CC(C)(C)OC(N)=O)CC3)cc2)cc1
• InChI: InChI=1S/C30H35N3O8/c1-30(2,41-29(31)34)20-32-16-14-26(15-17-32)39-24-11-9-23(10-12-24)38-19-21-4-7-25(8-5-21)40-27-13-6-22(33(35)36)18-28(27)37-3/h4-13,18,26H,14-17,19-20H2,1-3H3,(H2,31,34)
• InChIKey: QBELAYBBJBKTPN-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 135.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 [1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate?

The IUPAC name of [1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate (CID 68967040) is [1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate.

What is the SMILES notation for [1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate?

The canonical SMILES for [1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate is COc1cc([N+](=O)[O-])ccc1Oc1ccc(COc2ccc(OC3CCN(CC(C)(C)OC(N)=O)CC3)cc2)cc1.

What is the InChIKey of [1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate?

The InChIKey is QBELAYBBJBKTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O8/c1-30(2,41-29(31)34)20-32-16-14-26(15-17-32)39-24-11-9-23(10-12-24)38-19-21-4-7-25(8-5-21)40-27-13-6-22(33(35)36)18-28(27)37-3/h4-13,18,26H,14-17,19-20H2,1-3H3,(H2,31,34).

What are the key properties of [1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate?

[1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate has a molecular weight of 565.62 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 68967040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).