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

C27H20Cl2N2O3 — CID 6241436

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

N-[(E)-3-(benzylamino)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6241436) has the molecular formula C27H20Cl2N2O3 and a molecular weight of 491.37 g/mol. Its IUPAC name is N-[(E)-3-(benzylamino)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-(benzylamino)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 6241436
• Molecular Formula: C27H20Cl2N2O3
• Molecular Weight: 491.37 g/mol
• Exact Mass: 490.09
• IUPAC Name: N-[(E)-3-(benzylamino)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(NCc1ccccc1)/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1
• InChI: InChI=1S/C27H20Cl2N2O3/c28-20-11-13-22(23(29)15-20)25-14-12-21(34-25)16-24(31-26(32)19-9-5-2-6-10-19)27(33)30-17-18-7-3-1-4-8-18/h1-16H,17H2,(H,30,33)(H,31,32)/b24-16+
• InChIKey: PICLXTCCUKRWGY-LFVJCYFKSA-N
• XLogP: 6.34
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.37
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(E)-3-(benzylamino)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 6241436) is N-[(E)-3-(benzylamino)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-(benzylamino)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is O=C(NCc1ccccc1)/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1.

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

The InChIKey is PICLXTCCUKRWGY-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H20Cl2N2O3/c28-20-11-13-22(23(29)15-20)25-14-12-21(34-25)16-24(31-26(32)19-9-5-2-6-10-19)27(33)30-17-18-7-3-1-4-8-18/h1-16H,17H2,(H,30,33)(H,31,32)/b24-16+.

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

N-[(E)-3-(benzylamino)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 491.37 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-(benzylamino)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6241436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).