3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate

C20H22FNO5 — CID 91118143

IUPAC3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate
SMILESCc1ccc(OC(C)(C)C(=O)OCCCOC(=O)c2cccnc2)c(F)c1
InChIInChI=1S/C20H22FNO5/c1-14-7-8-17(16(21)12-14)27-20(2,3)19(24)26-11-5-10-25-18(23)15-6-4-9-22-13-15/h4,6-9,12-13H,5,10-11H2,1-3H3
InChIKeyMXNGOBHTISPETP-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.48
Rot. Bonds8

About 3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate

3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate (PubChem CID 91118143) has the molecular formula C20H22FNO5 and a molecular weight of 375.40 g/mol. Its IUPAC name is 3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate.

Molecular Properties

Compound Name3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate
PubChem CID91118143
Molecular FormulaC20H22FNO5
Molecular Weight375.40 g/mol
Exact Mass375.15
IUPAC Name3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate
SMILESCc1ccc(OC(C)(C)C(=O)OCCCOC(=O)c2cccnc2)c(F)c1
InChIInChI=1S/C20H22FNO5/c1-14-7-8-17(16(21)12-14)27-20(2,3)19(24)26-11-5-10-25-18(23)15-6-4-9-22-13-15/h4,6-9,12-13H,5,10-11H2,1-3H3
InChIKeyMXNGOBHTISPETP-UHFFFAOYSA-N
XLogP3.48
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid
CID 138397280
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265
heptyl pyridine-3-carboxylate
CID 531638
2-aminoethyl pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 174924266
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate
CID 99800461
3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate
CID 167090958
[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate
CID 3069675
(2-ethoxy-5-methylphenyl)-pyridin-3-ylmethanone
CID 115000096
8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate
CID 11531112
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate?
The IUPAC name of 3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate (CID 91118143) is 3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate.
What is the SMILES notation for 3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate?
The canonical SMILES for 3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate is Cc1ccc(OC(C)(C)C(=O)OCCCOC(=O)c2cccnc2)c(F)c1.
What is the InChIKey of 3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate?
The InChIKey is MXNGOBHTISPETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5/c1-14-7-8-17(16(21)12-14)27-20(2,3)19(24)26-11-5-10-25-18(23)15-6-4-9-22-13-15/h4,6-9,12-13H,5,10-11H2,1-3H3.
What are the key properties of 3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate?
3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate is sourced from PubChem (CID 91118143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).