ethyl 3-[2-fluoro-4-[[6-(4-hydroxy-2,6-dimethylphenyl)-2-pyridinyl]oxymethylidene]cyclohexa-1,5-dien-1-yl]propanoate

C25H26FNO4 — CID 141463143

About ethyl 3-[2-fluoro-4-[[6-(4-hydroxy-2,6-dimethylphenyl)-2-pyridinyl]oxymethylidene]cyclohexa-1,5-dien-1-yl]propanoate

ethyl 3-[2-fluoro-4-[[6-(4-hydroxy-2,6-dimethylphenyl)-2-pyridinyl]oxymethylidene]cyclohexa-1,5-dien-1-yl]propanoate (PubChem CID 141463143) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[[6-(4-hydroxy-2,6-dimethylphenyl)-2-pyridinyl]oxymethylidene]cyclohexa-1,5-dien-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-fluoro-4-[[6-(4-hydroxy-2,6-dimethylphenyl)-2-pyridinyl]oxymethylidene]cyclohexa-1,5-dien-1-yl]propanoate
• PubChem CID: 141463143
• Molecular Formula: C25H26FNO4
• Molecular Weight: 423.48 g/mol
• Exact Mass: 423.18
• IUPAC Name: ethyl 3-[2-fluoro-4-[[6-(4-hydroxy-2,6-dimethylphenyl)-2-pyridinyl]oxymethylidene]cyclohexa-1,5-dien-1-yl]propanoate
• SMILES: CCOC(=O)CCC1=C(F)CC(=COc2cccc(-c3c(C)cc(O)cc3C)n2)C=C1
• InChI: InChI=1S/C25H26FNO4/c1-4-30-24(29)11-10-19-9-8-18(14-21(19)26)15-31-23-7-5-6-22(27-23)25-16(2)12-20(28)13-17(25)3/h5-9,12-13,15,28H,4,10-11,14H2,1-3H3
• InChIKey: JTCRUCUWGAIPQS-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.48
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[[6-(4-hydroxy-2,6-dimethylphenyl)-2-pyridinyl]oxymethylidene]cyclohexa-1,5-dien-1-yl]propanoate?

The IUPAC name of ethyl 3-[2-fluoro-4-[[6-(4-hydroxy-2,6-dimethylphenyl)-2-pyridinyl]oxymethylidene]cyclohexa-1,5-dien-1-yl]propanoate (CID 141463143) is ethyl 3-[2-fluoro-4-[[6-(4-hydroxy-2,6-dimethylphenyl)-2-pyridinyl]oxymethylidene]cyclohexa-1,5-dien-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[2-fluoro-4-[[6-(4-hydroxy-2,6-dimethylphenyl)-2-pyridinyl]oxymethylidene]cyclohexa-1,5-dien-1-yl]propanoate?

The canonical SMILES for ethyl 3-[2-fluoro-4-[[6-(4-hydroxy-2,6-dimethylphenyl)-2-pyridinyl]oxymethylidene]cyclohexa-1,5-dien-1-yl]propanoate is CCOC(=O)CCC1=C(F)CC(=COc2cccc(-c3c(C)cc(O)cc3C)n2)C=C1.

What is the InChIKey of ethyl 3-[2-fluoro-4-[[6-(4-hydroxy-2,6-dimethylphenyl)-2-pyridinyl]oxymethylidene]cyclohexa-1,5-dien-1-yl]propanoate?

The InChIKey is JTCRUCUWGAIPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-4-30-24(29)11-10-19-9-8-18(14-21(19)26)15-31-23-7-5-6-22(27-23)25-16(2)12-20(28)13-17(25)3/h5-9,12-13,15,28H,4,10-11,14H2,1-3H3.

What are the key properties of ethyl 3-[2-fluoro-4-[[6-(4-hydroxy-2,6-dimethylphenyl)-2-pyridinyl]oxymethylidene]cyclohexa-1,5-dien-1-yl]propanoate?

ethyl 3-[2-fluoro-4-[[6-(4-hydroxy-2,6-dimethylphenyl)-2-pyridinyl]oxymethylidene]cyclohexa-1,5-dien-1-yl]propanoate has a molecular weight of 423.48 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-fluoro-4-[[6-(4-hydroxy-2,6-dimethylphenyl)-2-pyridinyl]oxymethylidene]cyclohexa-1,5-dien-1-yl]propanoate is sourced from PubChem (CID 141463143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).