ethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate

C17H16FNO4 — CID 90167369

IUPACethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C=O)ccnc1Oc1c(C)cc(C)cc1F
InChIInChI=1S/C17H16FNO4/c1-4-22-17(21)14-12(9-20)5-6-19-16(14)23-15-11(3)7-10(2)8-13(15)18/h5-9H,4H2,1-3H3
InChIKeyQFZZIGKZKHZXDT-UHFFFAOYSA-N
MW317.32 g/mol
LogP3.62
Rot. Bonds5

About ethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate

ethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate (PubChem CID 90167369) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is ethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate
PubChem CID90167369
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Nameethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C=O)ccnc1Oc1c(C)cc(C)cc1F
InChIInChI=1S/C17H16FNO4/c1-4-22-17(21)14-12(9-20)5-6-19-16(14)23-15-11(3)7-10(2)8-13(15)18/h5-9H,4H2,1-3H3
InChIKeyQFZZIGKZKHZXDT-UHFFFAOYSA-N
XLogP3.62
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate
CID 90167196
ethyl 4-ethenyl-2-(4-ethyl-2-fluorophenoxy)pyridine-3-carboxylate
CID 90166931
ethyl 4-ethenyl-2-(2-fluoro-6-methoxyphenoxy)pyridine-3-carboxylate
CID 90167103
ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate
CID 158253204
ethyl 4-ethenyl-2-[2-fluoro-4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 90166894
ethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate
CID 90167127
ethyl 5-fluoro-2-formyl-4-methylbenzoate
CID 164891826
ethyl 2-bromo-6-formyl-4-methylbenzoate
CID 171010410
ethyl 6-methyl-4-(pentan-3-ylamino)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate
CID 154682760
ethyl 4-chloro-2-formylpyridine-3-carboxylate
CID 86683157
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
ethyl 6-chloro-3-fluoroquinoline-4-carboxylate
CID 164533136

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate (CID 90167369) is ethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate is CCOC(=O)c1c(C=O)ccnc1Oc1c(C)cc(C)cc1F.
What is the InChIKey of ethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate?
The InChIKey is QFZZIGKZKHZXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-4-22-17(21)14-12(9-20)5-6-19-16(14)23-15-11(3)7-10(2)8-13(15)18/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate?
ethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate is sourced from PubChem (CID 90167369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).