[4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate

C33H25N3O9 — CID 6295805

About [4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate

[4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 6295805) has the molecular formula C33H25N3O9 and a molecular weight of 607.58 g/mol. Its IUPAC name is [4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 6295805
• Molecular Formula: C33H25N3O9
• Molecular Weight: 607.58 g/mol
• Exact Mass: 607.16
• IUPAC Name: [4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: COc1cc(/C=N\NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H25N3O9/c1-40-28-15-21(8-11-27(28)45-33(39)23-9-12-26-30(16-23)44-19-42-26)17-34-36-32(38)24(35-31(37)22-5-3-2-4-6-22)13-20-7-10-25-29(14-20)43-18-41-25/h2-17H,18-19H2,1H3,(H,35,37)(H,36,38)/b24-13+,34-17-
• InChIKey: LKHKBNJNCBHEKZ-LDVKGFHXSA-N
• XLogP: 4.29
• TPSA: 143.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.58
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate (CID 6295805) is [4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate is COc1cc(/C=N\NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1OC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is LKHKBNJNCBHEKZ-LDVKGFHXSA-N. The full InChI is InChI=1S/C33H25N3O9/c1-40-28-15-21(8-11-27(28)45-33(39)23-9-12-26-30(16-23)44-19-42-26)17-34-36-32(38)24(35-31(37)22-5-3-2-4-6-22)13-20-7-10-25-29(14-20)43-18-41-25/h2-17H,18-19H2,1H3,(H,35,37)(H,36,38)/b24-13+,34-17-.

What are the key properties of [4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?

[4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 607.58 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 6295805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).