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

C23H19ClF3N3O4 — CID 2271605

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

(Z)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 2271605) has the molecular formula C23H19ClF3N3O4 and a molecular weight of 493.87 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-cyclohexylprop-2-enamide
• PubChem CID: 2271605
• Molecular Formula: C23H19ClF3N3O4
• Molecular Weight: 493.87 g/mol
• Exact Mass: 493.10
• IUPAC Name: (Z)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-cyclohexylprop-2-enamide
• SMILES: N#C/C(=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C23H19ClF3N3O4/c24-18-11-14(10-15(13-28)22(31)29-17-4-2-1-3-5-17)6-8-20(18)34-21-9-7-16(23(25,26)27)12-19(21)30(32)33/h6-12,17H,1-5H2,(H,29,31)/b15-10-
• InChIKey: CDFXMOIDTFRRRP-GDNBJRDFSA-N
• XLogP: 6.42
• 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	493.87
LogP ≤ 5	6.42
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)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-cyclohexylprop-2-enamide?

The IUPAC name of (Z)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-cyclohexylprop-2-enamide (CID 2271605) is (Z)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-cyclohexylprop-2-enamide.

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

The canonical SMILES for (Z)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-cyclohexylprop-2-enamide is N#C/C(=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1)C(=O)NC1CCCCC1.

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

The InChIKey is CDFXMOIDTFRRRP-GDNBJRDFSA-N. The full InChI is InChI=1S/C23H19ClF3N3O4/c24-18-11-14(10-15(13-28)22(31)29-17-4-2-1-3-5-17)6-8-20(18)34-21-9-7-16(23(25,26)27)12-19(21)30(32)33/h6-12,17H,1-5H2,(H,29,31)/b15-10-.

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

(Z)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 493.87 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 2271605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).