[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C33H26ClN3O7 — CID 126232270

About [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 126232270) has the molecular formula C33H26ClN3O7 and a molecular weight of 612.04 g/mol. Its IUPAC name is [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
• PubChem CID: 126232270
• Molecular Formula: C33H26ClN3O7
• Molecular Weight: 612.04 g/mol
• Exact Mass: 611.15
• IUPAC Name: [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
• SMILES: CCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)ccc1OC(=O)/C=C/c1ccc(Cl)cc1
• InChI: InChI=1S/C33H26ClN3O7/c1-2-41-29-16-22(8-13-28(29)44-31(38)15-9-21-6-11-25(34)12-7-21)19-35-37-33(40)23-4-3-5-26(17-23)36-32(39)24-10-14-27-30(18-24)43-20-42-27/h3-19H,2,20H2,1H3,(H,36,39)(H,37,40)/b15-9+,35-19?
• InChIKey: RWDNXGMMJQLEQK-CIXMRZNASA-N
• XLogP: 6.10
• TPSA: 124.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.04
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The IUPAC name of [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 126232270) is [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

What is the SMILES notation for [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The canonical SMILES for [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is CCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)ccc1OC(=O)/C=C/c1ccc(Cl)cc1.

What is the InChIKey of [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The InChIKey is RWDNXGMMJQLEQK-CIXMRZNASA-N. The full InChI is InChI=1S/C33H26ClN3O7/c1-2-41-29-16-22(8-13-28(29)44-31(38)15-9-21-6-11-25(34)12-7-21)19-35-37-33(40)23-4-3-5-26(17-23)36-32(39)24-10-14-27-30(18-24)43-20-42-27/h3-19H,2,20H2,1H3,(H,36,39)(H,37,40)/b15-9+,35-19?.

What are the key properties of [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 612.04 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 126232270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).