[1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

C35H34N4O7 — CID 45054830

About [1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

[1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (PubChem CID 45054830) has the molecular formula C35H34N4O7 and a molecular weight of 622.68 g/mol. Its IUPAC name is [1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
• PubChem CID: 45054830
• Molecular Formula: C35H34N4O7
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.24
• IUPAC Name: [1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1OC
• InChI: InChI=1S/C35H34N4O7/c1-44-30-19-17-23(20-31(30)45-2)35(43)46-29-18-16-22-10-6-7-13-25(22)27(29)21-36-39-34(42)33(41)38-28-15-9-8-14-26(28)32(40)37-24-11-4-3-5-12-24/h6-10,13-21,24H,3-5,11-12H2,1-2H3,(H,37,40)(H,38,41)(H,39,42)/b36-21+
• InChIKey: KCSMJAFMGVAAQZ-QLQYKETESA-N
• XLogP: 5.23
• TPSA: 144.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

The IUPAC name of [1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (CID 45054830) is [1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.

What is the SMILES notation for [1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

The canonical SMILES for [1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1OC.

What is the InChIKey of [1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

The InChIKey is KCSMJAFMGVAAQZ-QLQYKETESA-N. The full InChI is InChI=1S/C35H34N4O7/c1-44-30-19-17-23(20-31(30)45-2)35(43)46-29-18-16-22-10-6-7-13-25(22)27(29)21-36-39-34(42)33(41)38-28-15-9-8-14-26(28)32(40)37-24-11-4-3-5-12-24/h6-10,13-21,24H,3-5,11-12H2,1-2H3,(H,37,40)(H,38,41)(H,39,42)/b36-21+.

What are the key properties of [1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

[1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 622.68 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 45054830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).