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

C21H16ClN3O7 — CID 17358232

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide (PubChem CID 17358232) has the molecular formula C21H16ClN3O7 and a molecular weight of 457.83 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide
• PubChem CID: 17358232
• Molecular Formula: C21H16ClN3O7
• Molecular Weight: 457.83 g/mol
• Exact Mass: 457.07
• IUPAC Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide
• SMILES: COc1c([N+](=O)[O-])cc(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H16ClN3O7/c1-12-3-4-13(9-16(12)22)19-7-5-15(32-19)6-8-20(26)23-14-10-17(24(27)28)21(31-2)18(11-14)25(29)30/h3-11H,1-2H3,(H,23,26)/b8-6+
• InChIKey: FLLRXWBMVGHAIA-SOFGYWHQSA-N
• XLogP: 5.39
• 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	457.83
LogP ≤ 5	5.39
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-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide?

The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide (CID 17358232) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide is COc1c([N+](=O)[O-])cc(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1[N+](=O)[O-].

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

The InChIKey is FLLRXWBMVGHAIA-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H16ClN3O7/c1-12-3-4-13(9-16(12)22)19-7-5-15(32-19)6-8-20(26)23-14-10-17(24(27)28)21(31-2)18(11-14)25(29)30/h3-11H,1-2H3,(H,23,26)/b8-6+.

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide has a molecular weight of 457.83 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide is sourced from PubChem (CID 17358232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).