[2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate

C21H15NO5 — CID 18505623

IUPAC[2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate
SMILESCc1c(-c2cc3ccccc3o2)oc(=O)c(C)c1OC(=O)c1ccncc1
InChIInChI=1S/C21H15NO5/c1-12-18(26-21(24)14-7-9-22-10-8-14)13(2)20(23)27-19(12)17-11-15-5-3-4-6-16(15)25-17/h3-11H,1-2H3
InChIKeyWKNHXJUOLORCAD-UHFFFAOYSA-N
MW361.35 g/mol
LogP4.28
Rot. Bonds3

About [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate

[2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate (PubChem CID 18505623) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate
PubChem CID18505623
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Name[2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate
SMILESCc1c(-c2cc3ccccc3o2)oc(=O)c(C)c1OC(=O)c1ccncc1
InChIInChI=1S/C21H15NO5/c1-12-18(26-21(24)14-7-9-22-10-8-14)13(2)20(23)27-19(12)17-11-15-5-3-4-6-16(15)25-17/h3-11H,1-2H3
InChIKeyWKNHXJUOLORCAD-UHFFFAOYSA-N
XLogP4.28
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 18505647
4-acetyl-6-(1-benzofuran-2-yl)-3-methyl-5-propan-2-ylpyran-2-one
CID 150703761
carbonic acid;(2-oxochromen-3-yl) acetate
CID 87637684
6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one
CID 54731972
methyl 2-(1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate
CID 80572975
(3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate
CID 54076150
(7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate
CID 146347181
2-oxo-N-(1-pyridin-4-ylethyl)chromene-3-carboxamide
CID 2970214
ethyl 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylate
CID 154791615
N-[1-(1-benzofuran-2-yl)ethyl]-N-methylpyridine-4-carboxamide
CID 46551068
(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 2979976
2-(1-benzofuran-2-yl)-4,4-dimethyl-1H-imidazol-5-one
CID 106953454

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate?
The IUPAC name of [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate (CID 18505623) is [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate?
The canonical SMILES for [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate is Cc1c(-c2cc3ccccc3o2)oc(=O)c(C)c1OC(=O)c1ccncc1.
What is the InChIKey of [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate?
The InChIKey is WKNHXJUOLORCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5/c1-12-18(26-21(24)14-7-9-22-10-8-14)13(2)20(23)27-19(12)17-11-15-5-3-4-6-16(15)25-17/h3-11H,1-2H3.
What are the key properties of [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate?
[2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate is sourced from PubChem (CID 18505623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).