N-[3-(tert-butylamino)-1-[5-(3-chlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

C25H25ClN2O4 — CID 4247754

About N-[3-(tert-butylamino)-1-[5-(3-chlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

N-[3-(tert-butylamino)-1-[5-(3-chlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 4247754) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is N-[3-(tert-butylamino)-1-[5-(3-chlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(tert-butylamino)-1-[5-(3-chlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
• PubChem CID: 4247754
• Molecular Formula: C25H25ClN2O4
• Molecular Weight: 452.94 g/mol
• Exact Mass: 452.15
• IUPAC Name: N-[3-(tert-butylamino)-1-[5-(3-chlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NC(=Cc2ccc(-c3cccc(Cl)c3)o2)C(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C25H25ClN2O4/c1-25(2,3)28-24(30)21(27-23(29)16-8-10-19(31-4)11-9-16)15-20-12-13-22(32-20)17-6-5-7-18(26)14-17/h5-15H,1-4H3,(H,27,29)(H,28,30)
• InChIKey: OLOLBLYPHQEEMI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 80.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.94
LogP ≤ 5	5.29
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-[3-(tert-butylamino)-1-[5-(3-chlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[3-(tert-butylamino)-1-[5-(3-chlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 4247754) is N-[3-(tert-butylamino)-1-[5-(3-chlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[3-(tert-butylamino)-1-[5-(3-chlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[3-(tert-butylamino)-1-[5-(3-chlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=Cc2ccc(-c3cccc(Cl)c3)o2)C(=O)NC(C)(C)C)cc1.

What is the InChIKey of N-[3-(tert-butylamino)-1-[5-(3-chlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

The InChIKey is OLOLBLYPHQEEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-25(2,3)28-24(30)21(27-23(29)16-8-10-19(31-4)11-9-16)15-20-12-13-22(32-20)17-6-5-7-18(26)14-17/h5-15H,1-4H3,(H,27,29)(H,28,30).

What are the key properties of N-[3-(tert-butylamino)-1-[5-(3-chlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

N-[3-(tert-butylamino)-1-[5-(3-chlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 452.94 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(tert-butylamino)-1-[5-(3-chlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 4247754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).