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

C50H66F2N2O8Si — CID 67369610

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

benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (PubChem CID 67369610) has the molecular formula C50H66F2N2O8Si and a molecular weight of 889.17 g/mol. Its IUPAC name is benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• PubChem CID: 67369610
• Molecular Formula: C50H66F2N2O8Si
• Molecular Weight: 889.17 g/mol
• Exact Mass: 888.46
• IUPAC Name: benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CC(O[Si](C(C)C)(C(C)C)C(C)C)C3c3ccc(COCCOc4cc(F)ccc4F)cc3)cc21
• InChI: InChI=1S/C50H66F2N2O8Si/c1-35(2)63(36(3)4,37(5)6)62-48-31-54(50(55)61-33-38-12-9-8-10-13-38)30-47(60-34-40-16-21-45-44(28-40)53(23-25-58-45)22-11-24-56-7)49(48)41-17-14-39(15-18-41)32-57-26-27-59-46-29-42(51)19-20-43(46)52/h8-10,12-21,28-29,35-37,47-49H,11,22-27,30-34H2,1-7H3
• InChIKey: DHRITHYRNKFGKB-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 88.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.17
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (CID 67369610) is benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

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

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

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

The InChIKey is DHRITHYRNKFGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66F2N2O8Si/c1-35(2)63(36(3)4,37(5)6)62-48-31-54(50(55)61-33-38-12-9-8-10-13-38)30-47(60-34-40-16-21-45-44(28-40)53(23-25-58-45)22-11-24-56-7)49(48)41-17-14-39(15-18-41)32-57-26-27-59-46-29-42(51)19-20-43(46)52/h8-10,12-21,28-29,35-37,47-49H,11,22-27,30-34H2,1-7H3.

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

benzyl 4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate has a molecular weight of 889.17 g/mol, XLogP of 10.68, 21 rotatable bonds, 0 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-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is sourced from PubChem (CID 67369610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).