3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide

C29H19Cl2NO5 — CID 4311631

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide (PubChem CID 4311631) has the molecular formula C29H19Cl2NO5 and a molecular weight of 532.38 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide
• PubChem CID: 4311631
• Molecular Formula: C29H19Cl2NO5
• Molecular Weight: 532.38 g/mol
• Exact Mass: 531.06
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide
• SMILES: COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)C=Cc1ccc(-c2cccc(Cl)c2Cl)o1
• InChI: InChI=1S/C29H19Cl2NO5/c1-35-26-12-9-17(21-15-18-5-2-3-8-24(18)37-29(21)34)16-23(26)32-27(33)14-11-19-10-13-25(36-19)20-6-4-7-22(30)28(20)31/h2-16H,1H3,(H,32,33)
• InChIKey: YIXSQEMHEHRLFV-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 81.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.38
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide (CID 4311631) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide?

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide is COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)C=Cc1ccc(-c2cccc(Cl)c2Cl)o1.

What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide?

The InChIKey is YIXSQEMHEHRLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2NO5/c1-35-26-12-9-17(21-15-18-5-2-3-8-24(18)37-29(21)34)16-23(26)32-27(33)14-11-19-10-13-25(36-19)20-6-4-7-22(30)28(20)31/h2-16H,1H3,(H,32,33).

What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide?

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide has a molecular weight of 532.38 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 4311631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).