2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate

C19H23NO4 — CID 130399793

IUPAC2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCCOCCOCc2ccccn2)cc1C
InChIInChI=1S/C19H23NO4/c1-15-6-7-17(13-16(15)2)19(21)24-12-11-22-9-10-23-14-18-5-3-4-8-20-18/h3-8,13H,9-12,14H2,1-2H3
InChIKeyYLAGTNJJLWJWAR-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.09
Rot. Bonds9

About 2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate

2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate (PubChem CID 130399793) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate.

Molecular Properties

Compound Name2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate
PubChem CID130399793
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCCOCCOCc2ccccn2)cc1C
InChIInChI=1S/C19H23NO4/c1-15-6-7-17(13-16(15)2)19(21)24-12-11-22-9-10-23-14-18-5-3-4-8-20-18/h3-8,13H,9-12,14H2,1-2H3
InChIKeyYLAGTNJJLWJWAR-UHFFFAOYSA-N
XLogP3.09
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-acetyloxyethoxy)ethyl 3,4-dimethylbenzoate
CID 130399817
bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate
CID 71416852
methyl 6-(pyridin-2-ylmethoxymethyl)pyridine-3-carboxylate
CID 83214326
2-pyridin-2-ylethyl pyrimidine-5-carboxylate
CID 141091460
1-(3,4-dimethylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101270
2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate
CID 147912935
3-pyridin-2-ylpropyl benzoate
CID 13206388
2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate
CID 61321259
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-propoxyethyl 4-ethoxy-3-methylbenzoate
CID 86939194
methyl 3-fluoro-4-(pyridin-2-ylmethoxy)benzoate
CID 69001811
hexyl 3,4-dimethylbenzoate
CID 91752170

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate?
The IUPAC name of 2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate (CID 130399793) is 2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate.
What is the SMILES notation for 2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate?
The canonical SMILES for 2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCCOCCOCc2ccccn2)cc1C.
What is the InChIKey of 2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate?
The InChIKey is YLAGTNJJLWJWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-15-6-7-17(13-16(15)2)19(21)24-12-11-22-9-10-23-14-18-5-3-4-8-20-18/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate?
2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate has a molecular weight of 329.40 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate is sourced from PubChem (CID 130399793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).