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

C24H17ClN4O7 — CID 126089896

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

(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide (PubChem CID 126089896) has the molecular formula C24H17ClN4O7 and a molecular weight of 508.87 g/mol. Its IUPAC name is (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide
• PubChem CID: 126089896
• Molecular Formula: C24H17ClN4O7
• Molecular Weight: 508.87 g/mol
• Exact Mass: 508.08
• IUPAC Name: (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H17ClN4O7/c1-2-35-23-12-15(11-16(14-26)24(30)27-19-6-4-3-5-18(19)25)7-9-22(23)36-21-10-8-17(28(31)32)13-20(21)29(33)34/h3-13H,2H2,1H3,(H,27,30)/b16-11+
• InChIKey: SSTJMBHRIPBXCT-LFIBNONCSA-N
• XLogP: 5.89
• TPSA: 157.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.87
LogP ≤ 5	5.89
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)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide (CID 126089896) is (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is SSTJMBHRIPBXCT-LFIBNONCSA-N. The full InChI is InChI=1S/C24H17ClN4O7/c1-2-35-23-12-15(11-16(14-26)24(30)27-19-6-4-3-5-18(19)25)7-9-22(23)36-21-10-8-17(28(31)32)13-20(21)29(33)34/h3-13H,2H2,1H3,(H,27,30)/b16-11+.

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

(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide has a molecular weight of 508.87 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide is sourced from PubChem (CID 126089896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).