(E)-3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide

C22H12BrClN4O6 — CID 126090203

About (E)-3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide

(E)-3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126090203) has the molecular formula C22H12BrClN4O6 and a molecular weight of 543.72 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
• PubChem CID: 126090203
• Molecular Formula: C22H12BrClN4O6
• Molecular Weight: 543.72 g/mol
• Exact Mass: 541.96
• IUPAC Name: (E)-3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
• SMILES: N#C/C(=C\c1cc(Br)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C22H12BrClN4O6/c23-15-1-7-20(34-21-8-6-18(27(30)31)11-19(21)28(32)33)13(10-15)9-14(12-25)22(29)26-17-4-2-16(24)3-5-17/h1-11H,(H,26,29)/b14-9+
• InChIKey: VVBBHWJAKROKTF-NTEUORMPSA-N
• XLogP: 6.26
• TPSA: 148.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	6.26
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-bromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?

The IUPAC name of (E)-3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (CID 126090203) is (E)-3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.

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

The canonical SMILES for (E)-3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1cc(Br)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is VVBBHWJAKROKTF-NTEUORMPSA-N. The full InChI is InChI=1S/C22H12BrClN4O6/c23-15-1-7-20(34-21-8-6-18(27(30)31)11-19(21)28(32)33)13(10-15)9-14(12-25)22(29)26-17-4-2-16(24)3-5-17/h1-11H,(H,26,29)/b14-9+.

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

(E)-3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 543.72 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126090203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).