methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate

C15H14O6 — CID 586512

IUPACmethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(CC(=O)c2ccc(O)cc2O)c(C)o1
InChIInChI=1S/C15H14O6/c1-8-9(6-14(21-8)15(19)20-2)5-12(17)11-4-3-10(16)7-13(11)18/h3-4,6-7,16,18H,5H2,1-2H3
InChIKeyBQEVMKGLERGRSZ-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.21
Rot. Bonds4

About methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate

methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate (PubChem CID 586512) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate
PubChem CID586512
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Namemethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(CC(=O)c2ccc(O)cc2O)c(C)o1
InChIInChI=1S/C15H14O6/c1-8-9(6-14(21-8)15(19)20-2)5-12(17)11-4-3-10(16)7-13(11)18/h3-4,6-7,16,18H,5H2,1-2H3
InChIKeyBQEVMKGLERGRSZ-UHFFFAOYSA-N
XLogP2.21
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(chloromethyl)-5-methylfuran-2-carboxylate
CID 914782
1-(2,4-dihydroxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 15126648
1-(2,4-dihydroxyphenyl)-2-(2-methyl-1-benzofuran-3-yl)ethanone
CID 953008
1-(2,4-dihydroxyphenyl)-2-hydroxyethanone
CID 11715230
1-(2,4-dihydroxyphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 75413789
methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate
CID 11566140
1-(2,4-dihydroxyphenyl)-2-(4-propan-2-yloxyphenyl)ethanone
CID 765925
ethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
CID 144606949
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246
1-(2,4-dihydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 728377
(3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one
CID 143932136
ethyl 5-[(2E)-2-(2,4-dihydroxyphenyl)-2-hydroxyiminoethyl]furan-2-carboxylate
CID 135754072

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate?
The IUPAC name of methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate (CID 586512) is methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate?
The canonical SMILES for methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate is COC(=O)c1cc(CC(=O)c2ccc(O)cc2O)c(C)o1.
What is the InChIKey of methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate?
The InChIKey is BQEVMKGLERGRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c1-8-9(6-14(21-8)15(19)20-2)5-12(17)11-4-3-10(16)7-13(11)18/h3-4,6-7,16,18H,5H2,1-2H3.
What are the key properties of methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate?
methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate has a molecular weight of 290.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate is sourced from PubChem (CID 586512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).