(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide

C27H21FN4O7 — CID 126089983

About (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 126089983) has the molecular formula C27H21FN4O7 and a molecular weight of 532.48 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide
• PubChem CID: 126089983
• Molecular Formula: C27H21FN4O7
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.14
• IUPAC Name: (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide
• SMILES: C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H21FN4O7/c1-3-5-18-12-17(13-19(16-29)27(33)30-21-8-6-20(28)7-9-21)14-25(38-4-2)26(18)39-24-11-10-22(31(34)35)15-23(24)32(36)37/h3,6-15H,1,4-5H2,2H3,(H,30,33)/b19-13+
• InChIKey: VOBIYNLLQNUICY-CPNJWEJPSA-N
• XLogP: 6.11
• TPSA: 157.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	6.11
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': 'isolated_alkene', '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-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide (CID 126089983) is (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide is C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide?

The InChIKey is VOBIYNLLQNUICY-CPNJWEJPSA-N. The full InChI is InChI=1S/C27H21FN4O7/c1-3-5-18-12-17(13-19(16-29)27(33)30-21-8-6-20(28)7-9-21)14-25(38-4-2)26(18)39-24-11-10-22(31(34)35)15-23(24)32(36)37/h3,6-15H,1,4-5H2,2H3,(H,30,33)/b19-13+.

What are the key properties of (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide?

(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 532.48 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 126089983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).