4-(2-hydroxy-5-phenyl-10-phenylmethoxy-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl)benzonitrile;methyl formate

C32H28N2O5 — CID 145318739

About 4-(2-hydroxy-5-phenyl-10-phenylmethoxy-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl)benzonitrile;methyl formate

4-(2-hydroxy-5-phenyl-10-phenylmethoxy-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl)benzonitrile;methyl formate (PubChem CID 145318739) has the molecular formula C32H28N2O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-(2-hydroxy-5-phenyl-10-phenylmethoxy-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl)benzonitrile;methyl formate.

Molecular Properties

• Compound Name: 4-(2-hydroxy-5-phenyl-10-phenylmethoxy-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl)benzonitrile;methyl formate
• PubChem CID: 145318739
• Molecular Formula: C32H28N2O5
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.20
• IUPAC Name: 4-(2-hydroxy-5-phenyl-10-phenylmethoxy-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl)benzonitrile;methyl formate
• SMILES: COC=O.N#Cc1ccc(C23Oc4cc(OCc5ccccc5)cnc4C2(O)CCC3c2ccccc2)cc1
• InChI: InChI=1S/C30H24N2O3.C2H4O2/c31-18-21-11-13-24(14-12-21)30-26(23-9-5-2-6-10-23)15-16-29(30,33)28-27(35-30)17-25(19-32-28)34-20-22-7-3-1-4-8-22;1-4-2-3/h1-14,17,19,26,33H,15-16,20H2;2H,1H3
• InChIKey: LZBJLGQSEJVFNN-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 101.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-5-phenyl-10-phenylmethoxy-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl)benzonitrile;methyl formate?

The IUPAC name of 4-(2-hydroxy-5-phenyl-10-phenylmethoxy-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl)benzonitrile;methyl formate (CID 145318739) is 4-(2-hydroxy-5-phenyl-10-phenylmethoxy-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl)benzonitrile;methyl formate.

What is the SMILES notation for 4-(2-hydroxy-5-phenyl-10-phenylmethoxy-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl)benzonitrile;methyl formate?

The canonical SMILES for 4-(2-hydroxy-5-phenyl-10-phenylmethoxy-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl)benzonitrile;methyl formate is COC=O.N#Cc1ccc(C23Oc4cc(OCc5ccccc5)cnc4C2(O)CCC3c2ccccc2)cc1.

What is the InChIKey of 4-(2-hydroxy-5-phenyl-10-phenylmethoxy-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl)benzonitrile;methyl formate?

The InChIKey is LZBJLGQSEJVFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O3.C2H4O2/c31-18-21-11-13-24(14-12-21)30-26(23-9-5-2-6-10-23)15-16-29(30,33)28-27(35-30)17-25(19-32-28)34-20-22-7-3-1-4-8-22;1-4-2-3/h1-14,17,19,26,33H,15-16,20H2;2H,1H3.

What are the key properties of 4-(2-hydroxy-5-phenyl-10-phenylmethoxy-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl)benzonitrile;methyl formate?

4-(2-hydroxy-5-phenyl-10-phenylmethoxy-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl)benzonitrile;methyl formate has a molecular weight of 520.59 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-hydroxy-5-phenyl-10-phenylmethoxy-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl)benzonitrile;methyl formate is sourced from PubChem (CID 145318739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).