(Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile

C22H14F3N3O4 — CID 142697220

About (Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile

(Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile (PubChem CID 142697220) has the molecular formula C22H14F3N3O4 and a molecular weight of 441.37 g/mol. Its IUPAC name is (Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile
• PubChem CID: 142697220
• Molecular Formula: C22H14F3N3O4
• Molecular Weight: 441.37 g/mol
• Exact Mass: 441.09
• IUPAC Name: (Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile
• SMILES: COc1cc(-c2ccc([N+](=O)[O-])cc2/C=C(\C#N)c2ccc(C(F)(F)F)nc2)ccc1O
• InChI: InChI=1S/C22H14F3N3O4/c1-32-20-10-13(2-6-19(20)29)18-5-4-17(28(30)31)9-15(18)8-16(11-26)14-3-7-21(27-12-14)22(23,24)25/h2-10,12,29H,1H3/b16-8+
• InChIKey: HESVPDIYKFQSDU-LZYBPNLTSA-N
• XLogP: 5.45
• TPSA: 109.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.37
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
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-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile?

The IUPAC name of (Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile (CID 142697220) is (Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile?

The canonical SMILES for (Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile is COc1cc(-c2ccc([N+](=O)[O-])cc2/C=C(\C#N)c2ccc(C(F)(F)F)nc2)ccc1O.

What is the InChIKey of (Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile?

The InChIKey is HESVPDIYKFQSDU-LZYBPNLTSA-N. The full InChI is InChI=1S/C22H14F3N3O4/c1-32-20-10-13(2-6-19(20)29)18-5-4-17(28(30)31)9-15(18)8-16(11-26)14-3-7-21(27-12-14)22(23,24)25/h2-10,12,29H,1H3/b16-8+.

What are the key properties of (Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile?

(Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile has a molecular weight of 441.37 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 142697220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).