(2E,4E)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C22H22F3NO3 — CID 87621144

About (2E,4E)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

(2E,4E)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 87621144) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is (2E,4E)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2E,4E)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
• PubChem CID: 87621144
• Molecular Formula: C22H22F3NO3
• Molecular Weight: 405.42 g/mol
• Exact Mass: 405.16
• IUPAC Name: (2E,4E)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
• SMILES: COCCC(C)c1ccc(/C(=C/C=C/C(=O)O)c2ccc(C(F)(F)F)cc2)cn1
• InChI: InChI=1S/C22H22F3NO3/c1-15(12-13-29-2)20-11-8-17(14-26-20)19(4-3-5-21(27)28)16-6-9-18(10-7-16)22(23,24)25/h3-11,14-15H,12-13H2,1-2H3,(H,27,28)/b5-3+,19-4+
• InChIKey: ATSSAVRJBHHKQW-IHKVXXGKSA-N
• XLogP: 5.31
• 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	405.42
LogP ≤ 5	5.31
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)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

The IUPAC name of (2E,4E)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 87621144) is (2E,4E)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

What is the SMILES notation for (2E,4E)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

The canonical SMILES for (2E,4E)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is COCCC(C)c1ccc(/C(=C/C=C/C(=O)O)c2ccc(C(F)(F)F)cc2)cn1.

What is the InChIKey of (2E,4E)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

The InChIKey is ATSSAVRJBHHKQW-IHKVXXGKSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-15(12-13-29-2)20-11-8-17(14-26-20)19(4-3-5-21(27)28)16-6-9-18(10-7-16)22(23,24)25/h3-11,14-15H,12-13H2,1-2H3,(H,27,28)/b5-3+,19-4+.

What are the key properties of (2E,4E)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

(2E,4E)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 405.42 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 87621144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).