1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide

C62H62N2O4 — CID 66807797

About 1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide

1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide (PubChem CID 66807797) has the molecular formula C62H62N2O4 and a molecular weight of 899.19 g/mol. Its IUPAC name is 1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide
• PubChem CID: 66807797
• Molecular Formula: C62H62N2O4
• Molecular Weight: 899.19 g/mol
• Exact Mass: 898.47
• IUPAC Name: 1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide
• SMILES: Cc1ccc(CC(O)(CN(CC(O)(Cc2ccc(C)cc2)C(c2ccc(C)cc2)c2cccc3ccccc23)C(=O)C2(C(N)=O)CCC2)C(c2ccc(C)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C62H62N2O4/c1-42-20-28-46(29-21-42)38-61(67,56(50-32-24-44(3)25-33-50)54-18-9-14-48-12-5-7-16-52(48)54)40-64(59(66)60(58(63)65)36-11-37-60)41-62(68,39-47-30-22-43(2)23-31-47)57(51-34-26-45(4)27-35-51)55-19-10-15-49-13-6-8-17-53(49)55/h5-10,12-35,56-57,67-68H,11,36-41H2,1-4H3,(H2,63,65)
• InChIKey: ZRVDVLPIMFPWME-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 103.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.19
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide?

The IUPAC name of 1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide (CID 66807797) is 1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide.

What is the SMILES notation for 1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide?

The canonical SMILES for 1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide is Cc1ccc(CC(O)(CN(CC(O)(Cc2ccc(C)cc2)C(c2ccc(C)cc2)c2cccc3ccccc23)C(=O)C2(C(N)=O)CCC2)C(c2ccc(C)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of 1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide?

The InChIKey is ZRVDVLPIMFPWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62N2O4/c1-42-20-28-46(29-21-42)38-61(67,56(50-32-24-44(3)25-33-50)54-18-9-14-48-12-5-7-16-52(48)54)40-64(59(66)60(58(63)65)36-11-37-60)41-62(68,39-47-30-22-43(2)23-31-47)57(51-34-26-45(4)27-35-51)55-19-10-15-49-13-6-8-17-53(49)55/h5-10,12-35,56-57,67-68H,11,36-41H2,1-4H3,(H2,63,65).

What are the key properties of 1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide?

1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide has a molecular weight of 899.19 g/mol, XLogP of 11.62, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 66807797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).