(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile

C21H13F3N2O4S — CID 11561380

About (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile

(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 11561380) has the molecular formula C21H13F3N2O4S and a molecular weight of 446.41 g/mol. Its IUPAC name is (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile
• PubChem CID: 11561380
• Molecular Formula: C21H13F3N2O4S
• Molecular Weight: 446.41 g/mol
• Exact Mass: 446.05
• IUPAC Name: (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)c2cccs2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H13F3N2O4S/c1-29-19-10-13(9-14(12-25)20-3-2-8-31-20)4-6-18(19)30-17-7-5-15(21(22,23)24)11-16(17)26(27)28/h2-11H,1H3/b14-9-
• InChIKey: OIUDFTWFRZMDLL-ZROIWOOFSA-N
• XLogP: 6.54
• TPSA: 85.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.41
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile?

The IUPAC name of (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile (CID 11561380) is (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile?

The canonical SMILES for (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile is COc1cc(/C=C(/C#N)c2cccs2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile?

The InChIKey is OIUDFTWFRZMDLL-ZROIWOOFSA-N. The full InChI is InChI=1S/C21H13F3N2O4S/c1-29-19-10-13(9-14(12-25)20-3-2-8-31-20)4-6-18(19)30-17-7-5-15(21(22,23)24)11-16(17)26(27)28/h2-11H,1H3/b14-9-.

What are the key properties of (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile?

(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 446.41 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 11561380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).