5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide

C24H17BrN2O3 — CID 3126160

About 5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide

5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide (PubChem CID 3126160) has the molecular formula C24H17BrN2O3 and a molecular weight of 461.32 g/mol. Its IUPAC name is 5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
• PubChem CID: 3126160
• Molecular Formula: C24H17BrN2O3
• Molecular Weight: 461.32 g/mol
• Exact Mass: 460.04
• IUPAC Name: 5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
• SMILES: O=C(Nc1ccc2ccccc2c1)C(=Cc1ccccc1)NC(=O)c1ccc(Br)o1
• InChI: InChI=1S/C24H17BrN2O3/c25-22-13-12-21(30-22)24(29)27-20(14-16-6-2-1-3-7-16)23(28)26-19-11-10-17-8-4-5-9-18(17)15-19/h1-15H,(H,26,28)(H,27,29)
• InChIKey: JBOMWUYFLAQTND-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.32
LogP ≤ 5	5.60
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 5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide?

The IUPAC name of 5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide (CID 3126160) is 5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide?

The canonical SMILES for 5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide is O=C(Nc1ccc2ccccc2c1)C(=Cc1ccccc1)NC(=O)c1ccc(Br)o1.

What is the InChIKey of 5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide?

The InChIKey is JBOMWUYFLAQTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O3/c25-22-13-12-21(30-22)24(29)27-20(14-16-6-2-1-3-7-16)23(28)26-19-11-10-17-8-4-5-9-18(17)15-19/h1-15H,(H,26,28)(H,27,29).

What are the key properties of 5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide?

5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide has a molecular weight of 461.32 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide is sourced from PubChem (CID 3126160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).