ethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate

C22H20FNO3 — CID 143641337

IUPACethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(F)c2)cc1OC1=C(C)C=CCC=C1
InChIInChI=1S/C22H20FNO3/c1-3-26-22(25)18-14-24-19(16-9-7-10-17(23)12-16)13-21(18)27-20-11-6-4-5-8-15(20)2/h5-14H,3-4H2,1-2H3
InChIKeyWAOQIBOIBIUIDB-UHFFFAOYSA-N
MW365.40 g/mol
LogP5.23
Rot. Bonds5

About ethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate

ethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate (PubChem CID 143641337) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is ethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate
PubChem CID143641337
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Nameethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(F)c2)cc1OC1=C(C)C=CCC=C1
InChIInChI=1S/C22H20FNO3/c1-3-26-22(25)18-14-24-19(16-9-7-10-17(23)12-16)13-21(18)27-20-11-6-4-5-8-15(20)2/h5-14H,3-4H2,1-2H3
InChIKeyWAOQIBOIBIUIDB-UHFFFAOYSA-N
XLogP5.23
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate with MolForge

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Related Compounds

2-(3-(Trifluoromethyl)phenoxy)-3-pyridinecarboxylic acid
CID 215891
2-Phenoxynicotinic acid
CID 123450
3-Pyridinecarboxylic acid, 2-phenoxy-, methyl ester
CID 215890
4-Methylphenyl pyridine-3-carboxylate
CID 735961
Methyl 6-methyl-4-(pentan-3-yloxy)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate
CID 24768323
3-Acetyl-2-(trifluoromethyl)-4-pyridyl benzoate
CID 723671
Phenyl 2-phenoxynicotinate
CID 2797686
2-Methylphenyl nicotinate
CID 829373
4-(3-Oxo-1-buten-1-yl)phenyl nicotinate
CID 2132338
[2-(3,4-Dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2347085
3-Pyridinecarboxylic acid [4-[heptoxy(oxo)methyl]phenyl] ester
CID 4457075
Dimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate
CID 22013881

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate?
The IUPAC name of ethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate (CID 143641337) is ethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate is CCOC(=O)c1cnc(-c2cccc(F)c2)cc1OC1=C(C)C=CCC=C1.
What is the InChIKey of ethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate?
The InChIKey is WAOQIBOIBIUIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3/c1-3-26-22(25)18-14-24-19(16-9-7-10-17(23)12-16)13-21(18)27-20-11-6-4-5-8-15(20)2/h5-14H,3-4H2,1-2H3.
What are the key properties of ethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate?
ethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate has a molecular weight of 365.40 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-fluorophenyl)-4-(2-methylcyclohepta-1,3,6-trien-1-yl)oxypyridine-3-carboxylate is sourced from PubChem (CID 143641337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).