(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide

C29H24F3N3O5 — CID 126097667

About (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide

(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide (PubChem CID 126097667) has the molecular formula C29H24F3N3O5 and a molecular weight of 551.52 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide
• PubChem CID: 126097667
• Molecular Formula: C29H24F3N3O5
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.17
• IUPAC Name: (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide
• SMILES: C=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(OC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H24F3N3O5/c1-5-7-20-12-19(13-21(16-33)28(36)34-23-9-6-8-17(2)18(23)3)14-26(39-4)27(20)40-25-11-10-22(29(30,31)32)15-24(25)35(37)38/h5-6,8-15H,1,7H2,2-4H3,(H,34,36)/b21-13+
• InChIKey: PIEPTOMIQWEVCJ-FYJGNVAPSA-N
• XLogP: 7.31
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide (CID 126097667) is (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide is C=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(OC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide?

The InChIKey is PIEPTOMIQWEVCJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C29H24F3N3O5/c1-5-7-20-12-19(13-21(16-33)28(36)34-23-9-6-8-17(2)18(23)3)14-26(39-4)27(20)40-25-11-10-22(29(30,31)32)15-24(25)35(37)38/h5-6,8-15H,1,7H2,2-4H3,(H,34,36)/b21-13+.

What are the key properties of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide?

(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide has a molecular weight of 551.52 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide is sourced from PubChem (CID 126097667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).