N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C25H20BrN3O4 — CID 4006375

About N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 4006375) has the molecular formula C25H20BrN3O4 and a molecular weight of 506.36 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 4006375
• Molecular Formula: C25H20BrN3O4
• Molecular Weight: 506.36 g/mol
• Exact Mass: 505.06
• IUPAC Name: N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(=NNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1)c1cccc(Br)c1
• InChI: InChI=1S/C25H20BrN3O4/c1-16(19-8-5-9-20(26)14-19)28-29-25(31)21(27-24(30)18-6-3-2-4-7-18)12-17-10-11-22-23(13-17)33-15-32-22/h2-14H,15H2,1H3,(H,27,30)(H,29,31)
• InChIKey: FFXAXUZMHLXKJD-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.36
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 4006375) is N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is CC(=NNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1)c1cccc(Br)c1.

What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is FFXAXUZMHLXKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O4/c1-16(19-8-5-9-20(26)14-19)28-29-25(31)21(27-24(30)18-6-3-2-4-7-18)12-17-10-11-22-23(13-17)33-15-32-22/h2-14H,15H2,1H3,(H,27,30)(H,29,31).

What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 506.36 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 4006375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).