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

C31H22N4O8 — CID 6322264

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

[3-[(E)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 6322264) has the molecular formula C31H22N4O8 and a molecular weight of 578.54 g/mol. Its IUPAC name is [3-[(E)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [3-[(E)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• PubChem CID: 6322264
• Molecular Formula: C31H22N4O8
• Molecular Weight: 578.54 g/mol
• Exact Mass: 578.14
• IUPAC Name: [3-[(E)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• SMILES: O=C(N/N=C/c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
• InChI: InChI=1S/C31H22N4O8/c36-29(22-6-2-1-3-7-22)33-26(16-20-9-14-27-28(17-20)42-19-41-27)30(37)34-32-18-21-5-4-8-25(15-21)43-31(38)23-10-12-24(13-11-23)35(39)40/h1-18H,19H2,(H,33,36)(H,34,37)/b26-16-,32-18+
• InChIKey: FLEFZSZYEPNQEA-GXTVTXEOSA-N
• XLogP: 4.46
• TPSA: 158.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.54
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [3-[(E)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 6322264) is [3-[(E)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

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

The canonical SMILES for [3-[(E)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(N/N=C/c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1.

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

The InChIKey is FLEFZSZYEPNQEA-GXTVTXEOSA-N. The full InChI is InChI=1S/C31H22N4O8/c36-29(22-6-2-1-3-7-22)33-26(16-20-9-14-27-28(17-20)42-19-41-27)30(37)34-32-18-21-5-4-8-25(15-21)43-31(38)23-10-12-24(13-11-23)35(39)40/h1-18H,19H2,(H,33,36)(H,34,37)/b26-16-,32-18+.

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

[3-[(E)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 578.54 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 6322264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).