[4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate

C34H22Cl3N3O4 — CID 126402756

About [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate

[4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate (PubChem CID 126402756) has the molecular formula C34H22Cl3N3O4 and a molecular weight of 642.93 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
• PubChem CID: 126402756
• Molecular Formula: C34H22Cl3N3O4
• Molecular Weight: 642.93 g/mol
• Exact Mass: 641.07
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(ccc4ccccc43)c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C34H22Cl3N3O4/c1-43-29-16-19(10-15-28(29)44-34(42)24-14-12-21(35)17-27(24)37)18-38-40-33(41)32-30(23-8-4-5-9-26(23)36)25-13-11-20-6-2-3-7-22(20)31(25)39-32/h2-18,39H,1H3,(H,40,41)
• InChIKey: RSMOHNHWVPYONR-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.93
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
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 [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate (CID 126402756) is [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate.

What is the SMILES notation for [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate is COc1cc(C=NNC(=O)c2[nH]c3c(ccc4ccccc43)c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?

The InChIKey is RSMOHNHWVPYONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22Cl3N3O4/c1-43-29-16-19(10-15-28(29)44-34(42)24-14-12-21(35)17-27(24)37)18-38-40-33(41)32-30(23-8-4-5-9-26(23)36)25-13-11-20-6-2-3-7-22(20)31(25)39-32/h2-18,39H,1H3,(H,40,41).

What are the key properties of [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?

[4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate has a molecular weight of 642.93 g/mol, XLogP of 8.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126402756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).