[1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

C29H24IN3O6 — CID 6074751

About [1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

[1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (PubChem CID 6074751) has the molecular formula C29H24IN3O6 and a molecular weight of 637.43 g/mol. Its IUPAC name is [1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
• PubChem CID: 6074751
• Molecular Formula: C29H24IN3O6
• Molecular Weight: 637.43 g/mol
• Exact Mass: 637.07
• IUPAC Name: [1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)CNC(=O)c2ccccc2I)cc1OC
• InChI: InChI=1S/C29H24IN3O6/c1-37-25-14-12-19(15-26(25)38-2)29(36)39-24-13-11-18-7-3-4-8-20(18)22(24)16-32-33-27(34)17-31-28(35)21-9-5-6-10-23(21)30/h3-16H,17H2,1-2H3,(H,31,35)(H,33,34)/b32-16-
• InChIKey: UFDKIRSWMMUKBW-ZMGVVAQMSA-N
• XLogP: 4.56
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.43
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

The IUPAC name of [1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (CID 6074751) is [1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.

What is the SMILES notation for [1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

The canonical SMILES for [1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)CNC(=O)c2ccccc2I)cc1OC.

What is the InChIKey of [1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

The InChIKey is UFDKIRSWMMUKBW-ZMGVVAQMSA-N. The full InChI is InChI=1S/C29H24IN3O6/c1-37-25-14-12-19(15-26(25)38-2)29(36)39-24-13-11-18-7-3-4-8-20(18)22(24)16-32-33-27(34)17-31-28(35)21-9-5-6-10-23(21)30/h3-16H,17H2,1-2H3,(H,31,35)(H,33,34)/b32-16-.

What are the key properties of [1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

[1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 637.43 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6074751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).