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

C38H46F2N2O8 — CID 68501239

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

tert-butyl 4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 68501239) has the molecular formula C38H46F2N2O8 and a molecular weight of 696.79 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(3,4-difluorophenoxy)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-(3,4-difluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 68501239
• Molecular Formula: C38H46F2N2O8
• Molecular Weight: 696.79 g/mol
• Exact Mass: 696.32
• IUPAC Name: tert-butyl 4-[4-[3-(3,4-difluorophenoxy)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)c(F)c4)cc3)cc21
• InChI: InChI=1S/C38H46F2N2O8/c1-38(2,3)50-37(44)41-17-15-30(27-8-10-28(11-9-27)46-19-6-20-47-29-12-13-31(39)32(40)22-29)35(23-41)48-24-26-7-14-34-33(21-26)42(16-5-18-45-4)36(43)25-49-34/h7-14,21-22,30,35H,5-6,15-20,23-25H2,1-4H3
• InChIKey: BGLTZHCFWOGMKV-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 96.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.79
LogP ≤ 5	6.88
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-(3,4-difluorophenoxy)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-(3,4-difluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 68501239) is tert-butyl 4-[4-[3-(3,4-difluorophenoxy)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-(3,4-difluorophenoxy)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-(3,4-difluorophenoxy)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)c(F)c4)cc3)cc21.

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

The InChIKey is BGLTZHCFWOGMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F2N2O8/c1-38(2,3)50-37(44)41-17-15-30(27-8-10-28(11-9-27)46-19-6-20-47-29-12-13-31(39)32(40)22-29)35(23-41)48-24-26-7-14-34-33(21-26)42(16-5-18-45-4)36(43)25-49-34/h7-14,21-22,30,35H,5-6,15-20,23-25H2,1-4H3.

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

tert-butyl 4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 696.79 g/mol, XLogP of 6.88, 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-(3,4-difluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68501239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).