2-methylbutan-2-yl 2-[4-[(E)-3-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C31H36F3NO4 — CID 155174223

About 2-methylbutan-2-yl 2-[4-[(E)-3-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

2-methylbutan-2-yl 2-[4-[(E)-3-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 155174223) has the molecular formula C31H36F3NO4 and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-[4-[(E)-3-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-methylbutan-2-yl 2-[4-[(E)-3-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
• PubChem CID: 155174223
• Molecular Formula: C31H36F3NO4
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• IUPAC Name: 2-methylbutan-2-yl 2-[4-[(E)-3-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
• SMILES: C=C/C=C\c1cc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)CC)c(C)c2)c(C(F)(F)F)nc1C
• InChI: InChI=1S/C31H36F3NO4/c1-10-12-13-23-18-24(27(31(32,33)34)35-21(23)5)25(36)15-14-22-16-19(3)26(20(4)17-22)38-30(8,9)28(37)39-29(6,7)11-2/h10,12-18H,1,11H2,2-9H3/b13-12-,15-14+
• InChIKey: YMOKCFNHQLDPIG-FSALDASDSA-N
• XLogP: 8.01
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 2-methylbutan-2-yl 2-[4-[(E)-3-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The IUPAC name of 2-methylbutan-2-yl 2-[4-[(E)-3-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 155174223) is 2-methylbutan-2-yl 2-[4-[(E)-3-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

What is the SMILES notation for 2-methylbutan-2-yl 2-[4-[(E)-3-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The canonical SMILES for 2-methylbutan-2-yl 2-[4-[(E)-3-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is C=C/C=C\c1cc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)CC)c(C)c2)c(C(F)(F)F)nc1C.

What is the InChIKey of 2-methylbutan-2-yl 2-[4-[(E)-3-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The InChIKey is YMOKCFNHQLDPIG-FSALDASDSA-N. The full InChI is InChI=1S/C31H36F3NO4/c1-10-12-13-23-18-24(27(31(32,33)34)35-21(23)5)25(36)15-14-22-16-19(3)26(20(4)17-22)38-30(8,9)28(37)39-29(6,7)11-2/h10,12-18H,1,11H2,2-9H3/b13-12-,15-14+.

What are the key properties of 2-methylbutan-2-yl 2-[4-[(E)-3-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

2-methylbutan-2-yl 2-[4-[(E)-3-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 543.63 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylbutan-2-yl 2-[4-[(E)-3-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 155174223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).