benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C41H46F2N2O8 — CID 67371285

About benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 67371285) has the molecular formula C41H46F2N2O8 and a molecular weight of 732.82 g/mol. Its IUPAC name is benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 67371285
• Molecular Formula: C41H46F2N2O8
• Molecular Weight: 732.82 g/mol
• Exact Mass: 732.32
• IUPAC Name: benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CC(O)C3c3ccc(COCCOc4cc(F)ccc4F)cc3)cc21
• InChI: InChI=1S/C41H46F2N2O8/c1-48-18-5-16-44-17-19-50-37-15-10-31(22-35(37)44)28-52-39-25-45(41(47)53-27-29-6-3-2-4-7-29)24-36(46)40(39)32-11-8-30(9-12-32)26-49-20-21-51-38-23-33(42)13-14-34(38)43/h2-4,6-15,22-23,36,39-40,46H,5,16-21,24-28H2,1H3
• InChIKey: ZXVBESGHWJVLPQ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.82
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 67371285) is benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CC(O)C3c3ccc(COCCOc4cc(F)ccc4F)cc3)cc21.

What is the InChIKey of benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is ZXVBESGHWJVLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F2N2O8/c1-48-18-5-16-44-17-19-50-37-15-10-31(22-35(37)44)28-52-39-25-45(41(47)53-27-29-6-3-2-4-7-29)24-36(46)40(39)32-11-8-30(9-12-32)26-49-20-21-51-38-23-33(42)13-14-34(38)43/h2-4,6-15,22-23,36,39-40,46H,5,16-21,24-28H2,1H3.

What are the key properties of benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 732.82 g/mol, XLogP of 6.48, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 67371285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).