ethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate

C18H16N2O5 — CID 171986810

IUPACethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate
SMILESCCOC(=O)c1coc(-c2ccc(O)cc2)c(-c2nccn2C)c1=O
InChIInChI=1S/C18H16N2O5/c1-3-24-18(23)13-10-25-16(11-4-6-12(21)7-5-11)14(15(13)22)17-19-8-9-20(17)2/h4-10,21H,3H2,1-2H3
InChIKeyXQUKXFGBOKZEBG-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.59
Rot. Bonds4

About ethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate

ethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate (PubChem CID 171986810) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is ethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate
PubChem CID171986810
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Nameethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate
SMILESCCOC(=O)c1coc(-c2ccc(O)cc2)c(-c2nccn2C)c1=O
InChIInChI=1S/C18H16N2O5/c1-3-24-18(23)13-10-25-16(11-4-6-12(21)7-5-11)14(15(13)22)17-19-8-9-20(17)2/h4-10,21H,3H2,1-2H3
InChIKeyXQUKXFGBOKZEBG-UHFFFAOYSA-N
XLogP2.59
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate
CID 102973448
ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103482182
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185
ethyl imidazo[1,2-b]pyridazine-8-carboxylate
CID 139465945
ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15486887
ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700410
diethyl 3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxylate
CID 142563798
ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate
CID 46886209
ethyl 4-acetyl-5-methylfuran-3-carboxylate
CID 135057105
5-O-ethyl 2-O-methyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate
CID 129129992
diethyl 3-(4-hydroxyphenyl)-5-methylfuran-2,4-dicarboxylate
CID 102318443
1-methyl-2-[4-(1-methylimidazol-2-yl)phenyl]imidazole
CID 1088925

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate?
The IUPAC name of ethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate (CID 171986810) is ethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate?
The canonical SMILES for ethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate is CCOC(=O)c1coc(-c2ccc(O)cc2)c(-c2nccn2C)c1=O.
What is the InChIKey of ethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate?
The InChIKey is XQUKXFGBOKZEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-3-24-18(23)13-10-25-16(11-4-6-12(21)7-5-11)14(15(13)22)17-19-8-9-20(17)2/h4-10,21H,3H2,1-2H3.
What are the key properties of ethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate?
ethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-hydroxyphenyl)-5-(1-methylimidazol-2-yl)-4-oxopyran-3-carboxylate is sourced from PubChem (CID 171986810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).