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

C31H22FN3O6 — CID 171980808

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

[3-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (PubChem CID 171980808) has the molecular formula C31H22FN3O6 and a molecular weight of 551.53 g/mol. Its IUPAC name is [3-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.

Molecular Properties

• Compound Name: [3-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
• PubChem CID: 171980808
• Molecular Formula: C31H22FN3O6
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.15
• IUPAC Name: [3-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
• SMILES: O=C(N/N=C/c1cccc(OC(=O)c2cccc(F)c2)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
• InChI: InChI=1S/C31H22FN3O6/c32-24-10-5-9-23(17-24)31(38)41-25-11-4-6-21(14-25)18-33-35-30(37)26(34-29(36)22-7-2-1-3-8-22)15-20-12-13-27-28(16-20)40-19-39-27/h1-18H,19H2,(H,34,36)(H,35,37)/b26-15+,33-18+
• InChIKey: WPGHVKFACMOORE-MLGUNKCSSA-N
• XLogP: 4.69
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [3-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (CID 171980808) is [3-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.

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

The canonical SMILES for [3-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is O=C(N/N=C/c1cccc(OC(=O)c2cccc(F)c2)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1.

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

The InChIKey is WPGHVKFACMOORE-MLGUNKCSSA-N. The full InChI is InChI=1S/C31H22FN3O6/c32-24-10-5-9-23(17-24)31(38)41-25-11-4-6-21(14-25)18-33-35-30(37)26(34-29(36)22-7-2-1-3-8-22)15-20-12-13-27-28(16-20)40-19-39-27/h1-18H,19H2,(H,34,36)(H,35,37)/b26-15+,33-18+.

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

[3-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate has a molecular weight of 551.53 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is sourced from PubChem (CID 171980808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).