(Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide

C24H16F3N3O4 — CID 98313875

About (Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide

(Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide (PubChem CID 98313875) has the molecular formula C24H16F3N3O4 and a molecular weight of 467.40 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
• PubChem CID: 98313875
• Molecular Formula: C24H16F3N3O4
• Molecular Weight: 467.40 g/mol
• Exact Mass: 467.11
• IUPAC Name: (Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
• SMILES: Cc1ccccc1NC(=O)/C(C#N)=C\c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
• InChI: InChI=1S/C24H16F3N3O4/c1-15-5-2-3-8-20(15)29-23(31)17(14-28)11-16-6-4-7-19(12-16)34-22-10-9-18(24(25,26)27)13-21(22)30(32)33/h2-13H,1H3,(H,29,31)/b17-11-
• InChIKey: IGDUKCULFHCJEB-BOPFTXTBSA-N
• XLogP: 6.26
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.40
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide (CID 98313875) is (Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C\c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.

What is the InChIKey of (Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide?

The InChIKey is IGDUKCULFHCJEB-BOPFTXTBSA-N. The full InChI is InChI=1S/C24H16F3N3O4/c1-15-5-2-3-8-20(15)29-23(31)17(14-28)11-16-6-4-7-19(12-16)34-22-10-9-18(24(25,26)27)13-21(22)30(32)33/h2-13H,1H3,(H,29,31)/b17-11-.

What are the key properties of (Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide?

(Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide has a molecular weight of 467.40 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 98313875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).