(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile

C26H19F3N2O4 — CID 126089549

About (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile

(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile (PubChem CID 126089549) has the molecular formula C26H19F3N2O4 and a molecular weight of 480.44 g/mol. Its IUPAC name is (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
• PubChem CID: 126089549
• Molecular Formula: C26H19F3N2O4
• Molecular Weight: 480.44 g/mol
• Exact Mass: 480.13
• IUPAC Name: (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
• SMILES: C=CCc1cc(/C=C(\C#N)c2ccccc2)cc(OC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H19F3N2O4/c1-3-7-19-12-17(13-20(16-30)18-8-5-4-6-9-18)14-24(34-2)25(19)35-23-11-10-21(26(27,28)29)15-22(23)31(32)33/h3-6,8-15H,1,7H2,2H3/b20-13+
• InChIKey: UQLRRKLNSJPIQN-DEDYPNTBSA-N
• XLogP: 7.21
• TPSA: 85.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.44
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile?

The IUPAC name of (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile (CID 126089549) is (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile?

The canonical SMILES for (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile is C=CCc1cc(/C=C(\C#N)c2ccccc2)cc(OC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile?

The InChIKey is UQLRRKLNSJPIQN-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H19F3N2O4/c1-3-7-19-12-17(13-20(16-30)18-8-5-4-6-9-18)14-24(34-2)25(19)35-23-11-10-21(26(27,28)29)15-22(23)31(32)33/h3-6,8-15H,1,7H2,2H3/b20-13+.

What are the key properties of (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile?

(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile has a molecular weight of 480.44 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126089549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).