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

C61H60N2O4 — CID 66808006

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

1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclopropane-1,1-dicarboxamide (PubChem CID 66808006) has the molecular formula C61H60N2O4 and a molecular weight of 885.16 g/mol. Its IUPAC name is 1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclopropane-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]cyclopropane-1,1-dicarboxamide
• PubChem CID: 66808006
• Molecular Formula: C61H60N2O4
• Molecular Weight: 885.16 g/mol
• Exact Mass: 884.46
• IUPAC Name: 1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclopropane-1,1-dicarboxamide
• SMILES: Cc1ccc(CC(O)(CN(CC(O)(Cc2ccc(C)cc2)C(c2ccc(C)cc2)c2cccc3ccccc23)C(=O)C2(C(N)=O)CC2)C(c2ccc(C)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C61H60N2O4/c1-41-19-27-45(28-20-41)37-60(66,55(49-31-23-43(3)24-32-49)53-17-9-13-47-11-5-7-15-51(47)53)39-63(58(65)59(35-36-59)57(62)64)40-61(67,38-46-29-21-42(2)22-30-46)56(50-33-25-44(4)26-34-50)54-18-10-14-48-12-6-8-16-52(48)54/h5-34,55-56,66-67H,35-40H2,1-4H3,(H2,62,64)
• InChIKey: ACYDJQVDIVYODD-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 103.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.16
LogP ≤ 5	11.23
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]cyclopropane-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]cyclopropane-1,1-dicarboxamide (CID 66808006) is 1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclopropane-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]cyclopropane-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]cyclopropane-1,1-dicarboxamide is Cc1ccc(CC(O)(CN(CC(O)(Cc2ccc(C)cc2)C(c2ccc(C)cc2)c2cccc3ccccc23)C(=O)C2(C(N)=O)CC2)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]cyclopropane-1,1-dicarboxamide?

The InChIKey is ACYDJQVDIVYODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H60N2O4/c1-41-19-27-45(28-20-41)37-60(66,55(49-31-23-43(3)24-32-49)53-17-9-13-47-11-5-7-15-51(47)53)39-63(58(65)59(35-36-59)57(62)64)40-61(67,38-46-29-21-42(2)22-30-46)56(50-33-25-44(4)26-34-50)54-18-10-14-48-12-6-8-16-52(48)54/h5-34,55-56,66-67H,35-40H2,1-4H3,(H2,62,64).

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

1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 885.16 g/mol, XLogP of 11.23, 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]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 66808006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).