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

C24H17ClN4O6 — CID 126097548

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

(E)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126097548) has the molecular formula C24H17ClN4O6 and a molecular weight of 492.88 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
• PubChem CID: 126097548
• Molecular Formula: C24H17ClN4O6
• Molecular Weight: 492.88 g/mol
• Exact Mass: 492.08
• IUPAC Name: (E)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
• SMILES: Cc1cccc(NC(=O)/C(C#N)=C/c2cc(Cl)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
• InChI: InChI=1S/C24H17ClN4O6/c1-14-4-3-5-20(15(14)2)27-24(30)17(13-26)10-16-11-18(25)6-8-22(16)35-23-9-7-19(28(31)32)12-21(23)29(33)34/h3-12H,1-2H3,(H,27,30)/b17-10+
• InChIKey: QHTDPXZFDNTZCA-LICLKQGHSA-N
• XLogP: 6.11
• TPSA: 148.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.88
LogP ≤ 5	6.11
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-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126097548) is (E)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C/c2cc(Cl)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C.

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

The InChIKey is QHTDPXZFDNTZCA-LICLKQGHSA-N. The full InChI is InChI=1S/C24H17ClN4O6/c1-14-4-3-5-20(15(14)2)27-24(30)17(13-26)10-16-11-18(25)6-8-22(16)35-23-9-7-19(28(31)32)12-21(23)29(33)34/h3-12H,1-2H3,(H,27,30)/b17-10+.

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

(E)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 492.88 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126097548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).