(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide

C22H11Cl3N4O6 — CID 126088756

About (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide

(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide (PubChem CID 126088756) has the molecular formula C22H11Cl3N4O6 and a molecular weight of 533.71 g/mol. Its IUPAC name is (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide
• PubChem CID: 126088756
• Molecular Formula: C22H11Cl3N4O6
• Molecular Weight: 533.71 g/mol
• Exact Mass: 531.97
• IUPAC Name: (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide
• SMILES: N#C/C(=C\c1cc(Cl)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H11Cl3N4O6/c23-14-8-12(7-13(11-26)22(30)27-18-4-2-1-3-16(18)24)21(17(25)9-14)35-20-6-5-15(28(31)32)10-19(20)29(33)34/h1-10H,(H,27,30)/b13-7+
• InChIKey: SLDGIAQYKGYPDF-NTUHNPAUSA-N
• XLogP: 6.80
• TPSA: 148.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	6.80
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)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide (CID 126088756) is (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide is N#C/C(=C\c1cc(Cl)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1ccccc1Cl.

What is the InChIKey of (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide?

The InChIKey is SLDGIAQYKGYPDF-NTUHNPAUSA-N. The full InChI is InChI=1S/C22H11Cl3N4O6/c23-14-8-12(7-13(11-26)22(30)27-18-4-2-1-3-16(18)24)21(17(25)9-14)35-20-6-5-15(28(31)32)10-19(20)29(33)34/h1-10H,(H,27,30)/b13-7+.

What are the key properties of (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide?

(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide has a molecular weight of 533.71 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 126088756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).