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

C14H12O6 — CID 928629

IUPACmethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1
InChIInChI=1S/C14H12O6/c1-19-14(18)13-5-3-9(20-13)7-12(17)10-4-2-8(15)6-11(10)16/h2-6,15-16H,7H2,1H3
InChIKeyPIDRHOSHBSZGGQ-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.90
Rot. Bonds4

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

methyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate (PubChem CID 928629) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is methyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate
PubChem CID928629
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Namemethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1
InChIInChI=1S/C14H12O6/c1-19-14(18)13-5-3-9(20-13)7-12(17)10-4-2-8(15)6-11(10)16/h2-6,15-16H,7H2,1H3
InChIKeyPIDRHOSHBSZGGQ-UHFFFAOYSA-N
XLogP1.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate (CID 928629) is methyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate is COC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1.
What is the InChIKey of methyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate?
The InChIKey is PIDRHOSHBSZGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-19-14(18)13-5-3-9(20-13)7-12(17)10-4-2-8(15)6-11(10)16/h2-6,15-16H,7H2,1H3.
What are the key properties of methyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate?
methyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate has a molecular weight of 276.24 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate is sourced from PubChem (CID 928629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).