[1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

C27H20Cl2N2O4 — CID 6034977

About [1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

[1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (PubChem CID 6034977) has the molecular formula C27H20Cl2N2O4 and a molecular weight of 507.37 g/mol. Its IUPAC name is [1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
• PubChem CID: 6034977
• Molecular Formula: C27H20Cl2N2O4
• Molecular Weight: 507.37 g/mol
• Exact Mass: 506.08
• IUPAC Name: [1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
• SMILES: Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)COc2cccc(Cl)c2Cl)c1
• InChI: InChI=1S/C27H20Cl2N2O4/c1-17-6-4-8-19(14-17)27(33)35-23-13-12-18-7-2-3-9-20(18)21(23)15-30-31-25(32)16-34-24-11-5-10-22(28)26(24)29/h2-15H,16H2,1H3,(H,31,32)/b30-15-
• InChIKey: ARPXRNVRSIOKOF-MNDYBZJGSA-N
• XLogP: 6.20
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.37
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?

The IUPAC name of [1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (CID 6034977) is [1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.

What is the SMILES notation for [1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?

The canonical SMILES for [1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)COc2cccc(Cl)c2Cl)c1.

What is the InChIKey of [1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?

The InChIKey is ARPXRNVRSIOKOF-MNDYBZJGSA-N. The full InChI is InChI=1S/C27H20Cl2N2O4/c1-17-6-4-8-19(14-17)27(33)35-23-13-12-18-7-2-3-9-20(18)21(23)15-30-31-25(32)16-34-24-11-5-10-22(28)26(24)29/h2-15H,16H2,1H3,(H,31,32)/b30-15-.

What are the key properties of [1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?

[1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate has a molecular weight of 507.37 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is sourced from PubChem (CID 6034977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).