bis[1-[(4-phenoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl] oxalate

C46H48N2O6 — CID 70573503

About bis[1-[(4-phenoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl] oxalate

bis[1-[(4-phenoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl] oxalate (PubChem CID 70573503) has the molecular formula C46H48N2O6 and a molecular weight of 724.90 g/mol. Its IUPAC name is bis[1-[(4-phenoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl] oxalate.

Molecular Properties

• Compound Name: bis[1-[(4-phenoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl] oxalate
• PubChem CID: 70573503
• Molecular Formula: C46H48N2O6
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.35
• IUPAC Name: bis[1-[(4-phenoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl] oxalate
• SMILES: O=C(OC1(Cc2ccc(Oc3ccccc3)cc2)NCCC2=C1CCCC2)C(=O)OC1(Cc2ccc(Oc3ccccc3)cc2)NCCC2=C1CCCC2
• InChI: InChI=1S/C46H48N2O6/c49-43(53-45(41-17-9-7-11-35(41)27-29-47-45)31-33-19-23-39(24-20-33)51-37-13-3-1-4-14-37)44(50)54-46(42-18-10-8-12-36(42)28-30-48-46)32-34-21-25-40(26-22-34)52-38-15-5-2-6-16-38/h1-6,13-16,19-26,47-48H,7-12,17-18,27-32H2
• InChIKey: ZKDFBGGZEDATHZ-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.90
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[1-[(4-phenoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl] oxalate?

The IUPAC name of bis[1-[(4-phenoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl] oxalate (CID 70573503) is bis[1-[(4-phenoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl] oxalate.

What is the SMILES notation for bis[1-[(4-phenoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl] oxalate?

The canonical SMILES for bis[1-[(4-phenoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl] oxalate is O=C(OC1(Cc2ccc(Oc3ccccc3)cc2)NCCC2=C1CCCC2)C(=O)OC1(Cc2ccc(Oc3ccccc3)cc2)NCCC2=C1CCCC2.

What is the InChIKey of bis[1-[(4-phenoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl] oxalate?

The InChIKey is ZKDFBGGZEDATHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2O6/c49-43(53-45(41-17-9-7-11-35(41)27-29-47-45)31-33-19-23-39(24-20-33)51-37-13-3-1-4-14-37)44(50)54-46(42-18-10-8-12-36(42)28-30-48-46)32-34-21-25-40(26-22-34)52-38-15-5-2-6-16-38/h1-6,13-16,19-26,47-48H,7-12,17-18,27-32H2.

What are the key properties of bis[1-[(4-phenoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl] oxalate?

bis[1-[(4-phenoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl] oxalate has a molecular weight of 724.90 g/mol, XLogP of 9.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis[1-[(4-phenoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl] oxalate is sourced from PubChem (CID 70573503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).