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

C23H14BrClN4O7 — CID 126090444

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

(E)-3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126090444) has the molecular formula C23H14BrClN4O7 and a molecular weight of 573.74 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
• PubChem CID: 126090444
• Molecular Formula: C23H14BrClN4O7
• Molecular Weight: 573.74 g/mol
• Exact Mass: 571.97
• IUPAC Name: (E)-3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
• SMILES: COc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H14BrClN4O7/c1-35-21-9-13(7-14(12-26)23(30)27-16-4-2-3-15(25)10-16)8-18(24)22(21)36-20-6-5-17(28(31)32)11-19(20)29(33)34/h2-11H,1H3,(H,27,30)/b14-7+
• InChIKey: PCNPZXQGGCCXEW-VGOFMYFVSA-N
• XLogP: 6.27
• TPSA: 157.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	6.27
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)-3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 126090444) is (E)-3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

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

The canonical SMILES for (E)-3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is PCNPZXQGGCCXEW-VGOFMYFVSA-N. The full InChI is InChI=1S/C23H14BrClN4O7/c1-35-21-9-13(7-14(12-26)23(30)27-16-4-2-3-15(25)10-16)8-18(24)22(21)36-20-6-5-17(28(31)32)11-19(20)29(33)34/h2-11H,1H3,(H,27,30)/b14-7+.

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

(E)-3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 573.74 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126090444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).