tert-butyl 4-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C38H47FN2O8 — CID 68500720

About tert-butyl 4-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 68500720) has the molecular formula C38H47FN2O8 and a molecular weight of 678.80 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 68500720
• Molecular Formula: C38H47FN2O8
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.33
• IUPAC Name: tert-butyl 4-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1C(=O)COc2ccc(COC3CN(C(=O)OC(C)(C)C)CCC3c3ccc(OCCCOc4ccc(F)cc4)cc3)cc21
• InChI: InChI=1S/C38H47FN2O8/c1-38(2,3)49-37(43)40-19-17-32(28-8-12-30(13-9-28)45-21-6-22-46-31-14-10-29(39)11-15-31)35(24-40)47-25-27-7-16-34-33(23-27)41(18-5-20-44-4)36(42)26-48-34/h7-16,23,32,35H,5-6,17-22,24-26H2,1-4H3
• InChIKey: OVSIWUZMCZEWSA-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 96.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.80
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 68500720) is tert-butyl 4-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(COC3CN(C(=O)OC(C)(C)C)CCC3c3ccc(OCCCOc4ccc(F)cc4)cc3)cc21.

What is the InChIKey of tert-butyl 4-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is OVSIWUZMCZEWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47FN2O8/c1-38(2,3)49-37(43)40-19-17-32(28-8-12-30(13-9-28)45-21-6-22-46-31-14-10-29(39)11-15-31)35(24-40)47-25-27-7-16-34-33(23-27)41(18-5-20-44-4)36(42)26-48-34/h7-16,23,32,35H,5-6,17-22,24-26H2,1-4H3.

What are the key properties of tert-butyl 4-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

tert-butyl 4-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 678.80 g/mol, XLogP of 6.75, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68500720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).