N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide

C25H18Cl2N2O4 — CID 5442663

About N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5442663) has the molecular formula C25H18Cl2N2O4 and a molecular weight of 481.34 g/mol. Its IUPAC name is N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 5442663
• Molecular Formula: C25H18Cl2N2O4
• Molecular Weight: 481.34 g/mol
• Exact Mass: 480.06
• IUPAC Name: N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(NCc1ccco1)/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1
• InChI: InChI=1S/C25H18Cl2N2O4/c26-17-8-10-20(21(27)13-17)23-11-9-18(33-23)14-22(25(31)28-15-19-7-4-12-32-19)29-24(30)16-5-2-1-3-6-16/h1-14H,15H2,(H,28,31)(H,29,30)/b22-14+
• InChIKey: WHICQWZVLGPJJD-HYARGMPZSA-N
• XLogP: 5.93
• TPSA: 84.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.34
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 5442663) is N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide is O=C(NCc1ccco1)/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is WHICQWZVLGPJJD-HYARGMPZSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4/c26-17-8-10-20(21(27)13-17)23-11-9-18(33-23)14-22(25(31)28-15-19-7-4-12-32-19)29-24(30)16-5-2-1-3-6-16/h1-14H,15H2,(H,28,31)(H,29,30)/b22-14+.

What are the key properties of N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 481.34 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5442663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).