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

C32H24N4O9 — CID 6322333

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

[4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (PubChem CID 6322333) has the molecular formula C32H24N4O9 and a molecular weight of 608.56 g/mol. Its IUPAC name is [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
• PubChem CID: 6322333
• Molecular Formula: C32H24N4O9
• Molecular Weight: 608.56 g/mol
• Exact Mass: 608.15
• IUPAC Name: [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
• SMILES: COc1cc(/C=N\NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H24N4O9/c1-42-28-17-21(8-14-27(28)45-32(39)23-9-11-24(12-10-23)36(40)41)18-33-35-31(38)25(34-30(37)22-5-3-2-4-6-22)15-20-7-13-26-29(16-20)44-19-43-26/h2-18H,19H2,1H3,(H,34,37)(H,35,38)/b25-15-,33-18-
• InChIKey: NKUPTWNCXDJYOX-PGBDGEIXSA-N
• XLogP: 4.47
• TPSA: 167.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.56
LogP ≤ 5	4.47
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': 'nitro_group', '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)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?

The IUPAC name of [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (CID 6322333) is [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.

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

The canonical SMILES for [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is COc1cc(/C=N\NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is NKUPTWNCXDJYOX-PGBDGEIXSA-N. The full InChI is InChI=1S/C32H24N4O9/c1-42-28-17-21(8-14-27(28)45-32(39)23-9-11-24(12-10-23)36(40)41)18-33-35-31(38)25(34-30(37)22-5-3-2-4-6-22)15-20-7-13-26-29(16-20)44-19-43-26/h2-18H,19H2,1H3,(H,34,37)(H,35,38)/b25-15-,33-18-.

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

[4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate has a molecular weight of 608.56 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 6322333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).