N-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C25H24Cl2N2O3 — CID 3477617

About N-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 3477617) has the molecular formula C25H24Cl2N2O3 and a molecular weight of 471.38 g/mol. Its IUPAC name is N-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• PubChem CID: 3477617
• Molecular Formula: C25H24Cl2N2O3
• Molecular Weight: 471.38 g/mol
• Exact Mass: 470.12
• IUPAC Name: N-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NC(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NCC(C)C)cc1
• InChI: InChI=1S/C25H24Cl2N2O3/c1-15(2)14-28-25(31)22(29-24(30)17-6-4-16(3)5-7-17)13-19-9-11-23(32-19)20-12-18(26)8-10-21(20)27/h4-13,15H,14H2,1-3H3,(H,28,31)(H,29,30)
• InChIKey: JCIIXBLBIJJDCD-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.38
LogP ≤ 5	6.10
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-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The IUPAC name of N-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 3477617) is N-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NCC(C)C)cc1.

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

The InChIKey is JCIIXBLBIJJDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O3/c1-15(2)14-28-25(31)22(29-24(30)17-6-4-16(3)5-7-17)13-19-9-11-23(32-19)20-12-18(26)8-10-21(20)27/h4-13,15H,14H2,1-3H3,(H,28,31)(H,29,30).

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

N-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 471.38 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 3477617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).