3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate

C20H21NO3 — CID 86911953

IUPAC3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCCCc3cccc(C)n3)coc2c1
InChIInChI=1S/C20H21NO3/c1-14-8-9-18-16(13-24-19(18)11-14)12-20(22)23-10-4-7-17-6-3-5-15(2)21-17/h3,5-6,8-9,11,13H,4,7,10,12H2,1-2H3
InChIKeyFELGERPEMLRCMM-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.16
Rot. Bonds6

About 3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate

3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 86911953) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID86911953
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCCCc3cccc(C)n3)coc2c1
InChIInChI=1S/C20H21NO3/c1-14-8-9-18-16(13-24-19(18)11-14)12-20(22)23-10-4-7-17-6-3-5-15(2)21-17/h3,5-6,8-9,11,13H,4,7,10,12H2,1-2H3
InChIKeyFELGERPEMLRCMM-UHFFFAOYSA-N
XLogP4.16
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 86888711
2-[ethoxycarbonyl(methyl)amino]ethyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 86937869
(2,6-dimethoxyphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 4816242
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8850024
methyl 3-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]benzoate
CID 8525344
3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate
CID 78838453
[2-(tert-butylamino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872108
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872035
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525331
methyl 4-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]benzoate
CID 2418998
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525269

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 86911953) is 3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)OCCCc3cccc(C)n3)coc2c1.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is FELGERPEMLRCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-8-9-18-16(13-24-19(18)11-14)12-20(22)23-10-4-7-17-6-3-5-15(2)21-17/h3,5-6,8-9,11,13H,4,7,10,12H2,1-2H3.
What are the key properties of 3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 323.39 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 86911953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).