(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide

C20H13Cl2N3O7 — CID 17050535

About (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide

(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide (PubChem CID 17050535) has the molecular formula C20H13Cl2N3O7 and a molecular weight of 478.24 g/mol. Its IUPAC name is (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide
• PubChem CID: 17050535
• Molecular Formula: C20H13Cl2N3O7
• Molecular Weight: 478.24 g/mol
• Exact Mass: 477.01
• IUPAC Name: (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide
• SMILES: COc1c([N+](=O)[O-])cc(NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H13Cl2N3O7/c1-31-20-15(24(27)28)9-11(10-16(20)25(29)30)23-18(26)8-6-12-5-7-17(32-12)13-3-2-4-14(21)19(13)22/h2-10H,1H3,(H,23,26)/b8-6+
• InChIKey: VFQSYVKXVVNOTN-SOFGYWHQSA-N
• XLogP: 5.73
• TPSA: 137.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.24
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide?

The IUPAC name of (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide (CID 17050535) is (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide is COc1c([N+](=O)[O-])cc(NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)cc1[N+](=O)[O-].

What is the InChIKey of (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide?

The InChIKey is VFQSYVKXVVNOTN-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H13Cl2N3O7/c1-31-20-15(24(27)28)9-11(10-16(20)25(29)30)23-18(26)8-6-12-5-7-17(32-12)13-3-2-4-14(21)19(13)22/h2-10H,1H3,(H,23,26)/b8-6+.

What are the key properties of (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide?

(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide has a molecular weight of 478.24 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide is sourced from PubChem (CID 17050535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).