methyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate

C16H16O6 — CID 23116408

IUPACmethyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate
SMILESCCC(C(=O)OC)c1cc(O)cc(O)c1C(=O)c1ccoc1
InChIInChI=1S/C16H16O6/c1-3-11(16(20)21-2)12-6-10(17)7-13(18)14(12)15(19)9-4-5-22-8-9/h4-8,11,17-18H,3H2,1-2H3
InChIKeyWOEGHSBRHWPCHM-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.59
Rot. Bonds5

About methyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate

methyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate (PubChem CID 23116408) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is methyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate
PubChem CID23116408
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Namemethyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate
SMILESCCC(C(=O)OC)c1cc(O)cc(O)c1C(=O)c1ccoc1
InChIInChI=1S/C16H16O6/c1-3-11(16(20)21-2)12-6-10(17)7-13(18)14(12)15(19)9-4-5-22-8-9/h4-8,11,17-18H,3H2,1-2H3
InChIKeyWOEGHSBRHWPCHM-UHFFFAOYSA-N
XLogP2.59
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate?
The IUPAC name of methyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate (CID 23116408) is methyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate.
What is the SMILES notation for methyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate?
The canonical SMILES for methyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate is CCC(C(=O)OC)c1cc(O)cc(O)c1C(=O)c1ccoc1.
What is the InChIKey of methyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate?
The InChIKey is WOEGHSBRHWPCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6/c1-3-11(16(20)21-2)12-6-10(17)7-13(18)14(12)15(19)9-4-5-22-8-9/h4-8,11,17-18H,3H2,1-2H3.
What are the key properties of methyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate?
methyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate has a molecular weight of 304.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate is sourced from PubChem (CID 23116408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).