[4-[[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate

C33H26FN3O7 — CID 5204405

About [4-[[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate

[4-[[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate (PubChem CID 5204405) has the molecular formula C33H26FN3O7 and a molecular weight of 595.58 g/mol. Its IUPAC name is [4-[[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate.

Molecular Properties

• Compound Name: [4-[[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate
• PubChem CID: 5204405
• Molecular Formula: C33H26FN3O7
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.18
• IUPAC Name: [4-[[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate
• SMILES: CCOc1cc(C=NNC(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1OC(=O)c1ccc(F)cc1
• InChI: InChI=1S/C33H26FN3O7/c1-2-41-30-18-22(9-15-28(30)44-33(40)24-10-12-25(34)13-11-24)19-35-37-32(39)26(36-31(38)23-6-4-3-5-7-23)16-21-8-14-27-29(17-21)43-20-42-27/h3-19H,2,20H2,1H3,(H,36,38)(H,37,39)
• InChIKey: KWBYLSOMHHWQKP-UHFFFAOYSA-N
• XLogP: 5.09
• 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	595.58
LogP ≤ 5	5.09
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-[[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate?

The IUPAC name of [4-[[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate (CID 5204405) is [4-[[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate.

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

The canonical SMILES for [4-[[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate is CCOc1cc(C=NNC(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1OC(=O)c1ccc(F)cc1.

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

The InChIKey is KWBYLSOMHHWQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN3O7/c1-2-41-30-18-22(9-15-28(30)44-33(40)24-10-12-25(34)13-11-24)19-35-37-32(39)26(36-31(38)23-6-4-3-5-7-23)16-21-8-14-27-29(17-21)43-20-42-27/h3-19H,2,20H2,1H3,(H,36,38)(H,37,39).

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

[4-[[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate has a molecular weight of 595.58 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 5204405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).