N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide

C26H25BrN2O5 — CID 3789373

About N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide

N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 3789373) has the molecular formula C26H25BrN2O5 and a molecular weight of 525.40 g/mol. Its IUPAC name is N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide
• PubChem CID: 3789373
• Molecular Formula: C26H25BrN2O5
• Molecular Weight: 525.40 g/mol
• Exact Mass: 524.09
• IUPAC Name: N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NC(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)NCC2CCCO2)cc1
• InChI: InChI=1S/C26H25BrN2O5/c1-32-20-10-6-18(7-11-20)25(30)29-23(26(31)28-16-22-3-2-14-33-22)15-21-12-13-24(34-21)17-4-8-19(27)9-5-17/h4-13,15,22H,2-3,14,16H2,1H3,(H,28,31)(H,29,30)
• InChIKey: PVBVLRSSRJNQGK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 89.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.40
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide (CID 3789373) is N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)NCC2CCCO2)cc1.

What is the InChIKey of N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide?

The InChIKey is PVBVLRSSRJNQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O5/c1-32-20-10-6-18(7-11-20)25(30)29-23(26(31)28-16-22-3-2-14-33-22)15-21-12-13-24(34-21)17-4-8-19(27)9-5-17/h4-13,15,22H,2-3,14,16H2,1H3,(H,28,31)(H,29,30).

What are the key properties of N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide?

N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 525.40 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 3789373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).