[1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate

C33H24Cl2N2O6 — CID 3557249

About [1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate

[1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate (PubChem CID 3557249) has the molecular formula C33H24Cl2N2O6 and a molecular weight of 615.47 g/mol. Its IUPAC name is [1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
• PubChem CID: 3557249
• Molecular Formula: C33H24Cl2N2O6
• Molecular Weight: 615.47 g/mol
• Exact Mass: 614.10
• IUPAC Name: [1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C33H24Cl2N2O6/c1-40-25-13-6-22(7-14-25)32(39)43-30-19-8-21-4-2-3-5-28(21)29(30)20-36-37-31(38)33(41-26-15-9-23(34)10-16-26)42-27-17-11-24(35)12-18-27/h2-20,33H,1H3,(H,37,38)
• InChIKey: TYUKWCIORXHUQR-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 95.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.47
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?

The IUPAC name of [1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate (CID 3557249) is [1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate.

What is the SMILES notation for [1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?

The canonical SMILES for [1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of [1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?

The InChIKey is TYUKWCIORXHUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Cl2N2O6/c1-40-25-13-6-22(7-14-25)32(39)43-30-19-8-21-4-2-3-5-28(21)29(30)20-36-37-31(38)33(41-26-15-9-23(34)10-16-26)42-27-17-11-24(35)12-18-27/h2-20,33H,1H3,(H,37,38).

What are the key properties of [1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?

[1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate has a molecular weight of 615.47 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 3557249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).