N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C28H19Cl2N3O5 — CID 4983826

About N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 4983826) has the molecular formula C28H19Cl2N3O5 and a molecular weight of 548.38 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 4983826
• Molecular Formula: C28H19Cl2N3O5
• Molecular Weight: 548.38 g/mol
• Exact Mass: 547.07
• IUPAC Name: N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(NN=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1
• InChI: InChI=1S/C28H19Cl2N3O5/c29-19-7-9-22(30)21(14-19)24-11-8-20(38-24)15-31-33-28(35)23(32-27(34)18-4-2-1-3-5-18)12-17-6-10-25-26(13-17)37-16-36-25/h1-15H,16H2,(H,32,34)(H,33,35)
• InChIKey: GSFBVMZLRDVWDK-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.38
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 4983826) is N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is O=C(NN=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1.

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

The InChIKey is GSFBVMZLRDVWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2N3O5/c29-19-7-9-22(30)21(14-19)24-11-8-20(38-24)15-31-33-28(35)23(32-27(34)18-4-2-1-3-5-18)12-17-6-10-25-26(13-17)37-16-36-25/h1-15H,16H2,(H,32,34)(H,33,35).

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

N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 548.38 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 4983826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).