benzyl 3-(4-chlorophenoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C39H43ClN2O7 — CID 67368612

About benzyl 3-(4-chlorophenoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

benzyl 3-(4-chlorophenoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 67368612) has the molecular formula C39H43ClN2O7 and a molecular weight of 687.23 g/mol. Its IUPAC name is benzyl 3-(4-chlorophenoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-(4-chlorophenoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 67368612
• Molecular Formula: C39H43ClN2O7
• Molecular Weight: 687.23 g/mol
• Exact Mass: 686.28
• IUPAC Name: benzyl 3-(4-chlorophenoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CC(Oc4ccc(Cl)cc4)C3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C39H43ClN2O7/c1-44-21-6-19-41-20-22-46-35-18-9-29(23-34(35)41)27-47-36-24-42(39(43)48-26-28-7-4-3-5-8-28)25-37(49-33-16-12-31(40)13-17-33)38(36)30-10-14-32(45-2)15-11-30/h3-5,7-18,23,36-38H,6,19-22,24-27H2,1-2H3
• InChIKey: AFUVUUGTUFUTBQ-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 78.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.23
LogP ≤ 5	7.35
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 benzyl 3-(4-chlorophenoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of benzyl 3-(4-chlorophenoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 67368612) is benzyl 3-(4-chlorophenoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

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

The canonical SMILES for benzyl 3-(4-chlorophenoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CC(Oc4ccc(Cl)cc4)C3c3ccc(OC)cc3)cc21.

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

The InChIKey is AFUVUUGTUFUTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClN2O7/c1-44-21-6-19-41-20-22-46-35-18-9-29(23-34(35)41)27-47-36-24-42(39(43)48-26-28-7-4-3-5-8-28)25-37(49-33-16-12-31(40)13-17-33)38(36)30-10-14-32(45-2)15-11-30/h3-5,7-18,23,36-38H,6,19-22,24-27H2,1-2H3.

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

benzyl 3-(4-chlorophenoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 687.23 g/mol, XLogP of 7.35, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-(4-chlorophenoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 67368612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).