(3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate

C19H14N2O5 — CID 54076150

IUPAC(3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate
SMILESCc1ncn(C)c1OC(=O)c1ccc(-c2cc3ccccc3o2)oc1=O
InChIInChI=1S/C19H14N2O5/c1-11-17(21(2)10-20-11)26-19(23)13-7-8-15(25-18(13)22)16-9-12-5-3-4-6-14(12)24-16/h3-10H,1-2H3
InChIKeyMJVBZPGLSAOSON-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.31
Rot. Bonds3

About (3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate

(3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate (PubChem CID 54076150) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is (3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate
PubChem CID54076150
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name(3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate
SMILESCc1ncn(C)c1OC(=O)c1ccc(-c2cc3ccccc3o2)oc1=O
InChIInChI=1S/C19H14N2O5/c1-11-17(21(2)10-20-11)26-19(23)13-7-8-15(25-18(13)22)16-9-12-5-3-4-6-14(12)24-16/h3-10H,1-2H3
InChIKeyMJVBZPGLSAOSON-UHFFFAOYSA-N
XLogP3.31
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491221
ethyl 2-methyl-6-(2-oxochromen-3-yl)pyridine-3-carboxylate
CID 23248660
ethyl 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylate
CID 154791615
2-oxochromene-3-carboxylic acid
CID 161011590
(1-methylbenzimidazol-5-yl) 1-benzofuran-2-carboxylate
CID 71790638
[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 2-oxochromene-3-carboxylate
CID 30608554
S-butyl 2-oxochromene-3-carbothioate
CID 90645396
(2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate
CID 166955493
ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate
CID 108738738
(2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate
CID 3649929
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
3-(5-acetyl-6-methyl-2-pyridinyl)chromen-2-one
CID 23248661

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate?
The IUPAC name of (3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate (CID 54076150) is (3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate.
What is the SMILES notation for (3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate?
The canonical SMILES for (3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate is Cc1ncn(C)c1OC(=O)c1ccc(-c2cc3ccccc3o2)oc1=O.
What is the InChIKey of (3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate?
The InChIKey is MJVBZPGLSAOSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-11-17(21(2)10-20-11)26-19(23)13-7-8-15(25-18(13)22)16-9-12-5-3-4-6-14(12)24-16/h3-10H,1-2H3.
What are the key properties of (3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate?
(3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylimidazol-4-yl) 6-(1-benzofuran-2-yl)-2-oxopyran-3-carboxylate is sourced from PubChem (CID 54076150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).