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

C25H18F3N3O4 — CID 126096043

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

(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide (PubChem CID 126096043) has the molecular formula C25H18F3N3O4 and a molecular weight of 481.43 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
• PubChem CID: 126096043
• Molecular Formula: C25H18F3N3O4
• Molecular Weight: 481.43 g/mol
• Exact Mass: 481.12
• IUPAC Name: (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
• SMILES: Cc1cccc(NC(=O)/C(C#N)=C\c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)c1C
• InChI: InChI=1S/C25H18F3N3O4/c1-15-5-3-8-21(16(15)2)30-24(32)18(14-29)11-17-6-4-7-20(12-17)35-23-10-9-19(25(26,27)28)13-22(23)31(33)34/h3-13H,1-2H3,(H,30,32)/b18-11-
• InChIKey: NLXATSFUYPIJRG-WQRHYEAKSA-N
• XLogP: 6.57
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.43
LogP ≤ 5	6.57
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-(2,3-dimethylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide (CID 126096043) is (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)c1C.

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

The InChIKey is NLXATSFUYPIJRG-WQRHYEAKSA-N. The full InChI is InChI=1S/C25H18F3N3O4/c1-15-5-3-8-21(16(15)2)30-24(32)18(14-29)11-17-6-4-7-20(12-17)35-23-10-9-19(25(26,27)28)13-22(23)31(33)34/h3-13H,1-2H3,(H,30,32)/b18-11-.

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

(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide has a molecular weight of 481.43 g/mol, XLogP of 6.57, 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-(2,3-dimethylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126096043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).