(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

C23H15ClN4O6 — CID 126094656

About (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 126094656) has the molecular formula C23H15ClN4O6 and a molecular weight of 478.85 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 126094656
• Molecular Formula: C23H15ClN4O6
• Molecular Weight: 478.85 g/mol
• Exact Mass: 478.07
• IUPAC Name: (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)cc1
• InChI: InChI=1S/C23H15ClN4O6/c1-14-2-5-17(6-3-14)26-23(29)16(13-25)10-15-4-8-21(19(24)11-15)34-22-9-7-18(27(30)31)12-20(22)28(32)33/h2-12H,1H3,(H,26,29)/b16-10+
• InChIKey: WRJSUHBDOVVQTB-MHWRWJLKSA-N
• XLogP: 5.80
• TPSA: 148.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.85
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 126094656) is (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)cc1.

What is the InChIKey of (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The InChIKey is WRJSUHBDOVVQTB-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H15ClN4O6/c1-14-2-5-17(6-3-14)26-23(29)16(13-25)10-15-4-8-21(19(24)11-15)34-22-9-7-18(27(30)31)12-20(22)28(32)33/h2-12H,1H3,(H,26,29)/b16-10+.

What are the key properties of (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 478.85 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126094656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).