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

C24H16Br2N4O7 — CID 126098564

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

(E)-2-cyano-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 126098564) has the molecular formula C24H16Br2N4O7 and a molecular weight of 632.22 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 126098564
• Molecular Formula: C24H16Br2N4O7
• Molecular Weight: 632.22 g/mol
• Exact Mass: 629.94
• IUPAC Name: (E)-2-cyano-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)cc(Br)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C24H16Br2N4O7/c1-2-36-19-6-3-17(4-7-19)28-24(31)15(13-27)9-14-10-16(25)11-20(26)23(14)37-22-8-5-18(29(32)33)12-21(22)30(34)35/h3-12H,2H2,1H3,(H,28,31)/b15-9+
• InChIKey: TVLDLSHCGNDLMJ-OQLLNIDSSA-N
• XLogP: 6.76
• TPSA: 157.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.22
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-2-cyano-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide (CID 126098564) is (E)-2-cyano-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)cc(Br)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.

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

The InChIKey is TVLDLSHCGNDLMJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C24H16Br2N4O7/c1-2-36-19-6-3-17(4-7-19)28-24(31)15(13-27)9-14-10-16(25)11-20(26)23(14)37-22-8-5-18(29(32)33)12-21(22)30(34)35/h3-12H,2H2,1H3,(H,28,31)/b15-9+.

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

(E)-2-cyano-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 632.22 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126098564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).