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

C22H29F2NO3 — CID 10271902

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

(2E,4E,6Z)-7-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid (PubChem CID 10271902) has the molecular formula C22H29F2NO3 and a molecular weight of 393.47 g/mol. Its IUPAC name is (2E,4E,6Z)-7-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

• Compound Name: (2E,4E,6Z)-7-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid
• PubChem CID: 10271902
• Molecular Formula: C22H29F2NO3
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.21
• IUPAC Name: (2E,4E,6Z)-7-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-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
• InChI: InChI=1S/C22H29F2NO3/c1-13(2)18-11-17(16(6)9-7-8-15(5)10-20(26)27)22(28-12-19(23)24)21(25-18)14(3)4/h7-11,13-14,19H,12H2,1-6H3,(H,26,27)/b8-7+,15-10+,16-9-
• InChIKey: SZQFIXJLAVAXGS-JVRNXYQUSA-N
• XLogP: 5.96
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	5.96
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-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid?

The IUPAC name of (2E,4E,6Z)-7-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid (CID 10271902) is (2E,4E,6Z)-7-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid.

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

The canonical SMILES for (2E,4E,6Z)-7-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-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.

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

The InChIKey is SZQFIXJLAVAXGS-JVRNXYQUSA-N. The full InChI is InChI=1S/C22H29F2NO3/c1-13(2)18-11-17(16(6)9-7-8-15(5)10-20(26)27)22(28-12-19(23)24)21(25-18)14(3)4/h7-11,13-14,19H,12H2,1-6H3,(H,26,27)/b8-7+,15-10+,16-9-.

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

(2E,4E,6Z)-7-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid has a molecular weight of 393.47 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6Z)-7-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 10271902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).