(2E,4E,6Z)-7-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid

C22H28F3NO3 — CID 10295093

About (2E,4E,6Z)-7-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid

(2E,4E,6Z)-7-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid (PubChem CID 10295093) has the molecular formula C22H28F3NO3 and a molecular weight of 411.46 g/mol. Its IUPAC name is (2E,4E,6Z)-7-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

• Compound Name: (2E,4E,6Z)-7-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid
• PubChem CID: 10295093
• Molecular Formula: C22H28F3NO3
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.20
• IUPAC Name: (2E,4E,6Z)-7-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid
• SMILES: C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)nc(C(C)C)c1OCC(F)(F)F
• InChI: InChI=1S/C22H28F3NO3/c1-13(2)18-11-17(16(6)9-7-8-15(5)10-19(27)28)21(20(26-18)14(3)4)29-12-22(23,24)25/h7-11,13-14H,12H2,1-6H3,(H,27,28)/b8-7+,15-10+,16-9-
• InChIKey: KKTMEWZYHQPSMU-JVRNXYQUSA-N
• XLogP: 6.26
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-7-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid?

The IUPAC name of (2E,4E,6Z)-7-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid (CID 10295093) is (2E,4E,6Z)-7-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid.

What is the SMILES notation for (2E,4E,6Z)-7-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid?

The canonical SMILES for (2E,4E,6Z)-7-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid is C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)nc(C(C)C)c1OCC(F)(F)F.

What is the InChIKey of (2E,4E,6Z)-7-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid?

The InChIKey is KKTMEWZYHQPSMU-JVRNXYQUSA-N. The full InChI is InChI=1S/C22H28F3NO3/c1-13(2)18-11-17(16(6)9-7-8-15(5)10-19(27)28)21(20(26-18)14(3)4)29-12-22(23,24)25/h7-11,13-14H,12H2,1-6H3,(H,27,28)/b8-7+,15-10+,16-9-.

What are the key properties of (2E,4E,6Z)-7-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid?

(2E,4E,6Z)-7-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid has a molecular weight of 411.46 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6Z)-7-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 10295093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).