benzyl 4-(4-hydroxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate

C41H56N2O8Si — CID 68574768

About benzyl 4-(4-hydroxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate

benzyl 4-(4-hydroxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (PubChem CID 68574768) has the molecular formula C41H56N2O8Si and a molecular weight of 732.99 g/mol. Its IUPAC name is benzyl 4-(4-hydroxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-(4-hydroxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• PubChem CID: 68574768
• Molecular Formula: C41H56N2O8Si
• Molecular Weight: 732.99 g/mol
• Exact Mass: 732.38
• IUPAC Name: benzyl 4-(4-hydroxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• SMILES: COCCCN1C(=O)COc2ccc(COC3CN(C(=O)OCc4ccccc4)CC(O[Si](C(C)C)(C(C)C)C(C)C)C3c3ccc(O)cc3)cc21
• InChI: InChI=1S/C41H56N2O8Si/c1-28(2)52(29(3)4,30(5)6)51-38-24-42(41(46)50-25-31-12-9-8-10-13-31)23-37(40(38)33-15-17-34(44)18-16-33)48-26-32-14-19-36-35(22-32)43(20-11-21-47-7)39(45)27-49-36/h8-10,12-19,22,28-30,37-38,40,44H,11,20-21,23-27H2,1-7H3
• InChIKey: OWXVCVQVFGGKTI-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.99
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-hydroxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

The IUPAC name of benzyl 4-(4-hydroxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (CID 68574768) is benzyl 4-(4-hydroxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

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

The canonical SMILES for benzyl 4-(4-hydroxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(COC3CN(C(=O)OCc4ccccc4)CC(O[Si](C(C)C)(C(C)C)C(C)C)C3c3ccc(O)cc3)cc21.

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

The InChIKey is OWXVCVQVFGGKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N2O8Si/c1-28(2)52(29(3)4,30(5)6)51-38-24-42(41(46)50-25-31-12-9-8-10-13-31)23-37(40(38)33-15-17-34(44)18-16-33)48-26-32-14-19-36-35(22-32)43(20-11-21-47-7)39(45)27-49-36/h8-10,12-19,22,28-30,37-38,40,44H,11,20-21,23-27H2,1-7H3.

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

benzyl 4-(4-hydroxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate has a molecular weight of 732.99 g/mol, XLogP of 8.04, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(4-hydroxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is sourced from PubChem (CID 68574768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).