methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate

C16H14O6 — CID 666890

IUPACmethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C16H14O6/c1-21-16(20)10-2-5-12(6-3-10)22-9-15(19)13-7-4-11(17)8-14(13)18/h2-8,17-18H,9H2,1H3
InChIKeyILFLFDSLJRPWIW-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.15
Rot. Bonds5

About methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate

methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate (PubChem CID 666890) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
PubChem CID666890
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Namemethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C16H14O6/c1-21-16(20)10-2-5-12(6-3-10)22-9-15(19)13-7-4-11(17)8-14(13)18/h2-8,17-18H,9H2,1H3
InChIKeyILFLFDSLJRPWIW-UHFFFAOYSA-N
XLogP2.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate (CID 666890) is methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1.
What is the InChIKey of methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
The InChIKey is ILFLFDSLJRPWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-21-16(20)10-2-5-12(6-3-10)22-9-15(19)13-7-4-11(17)8-14(13)18/h2-8,17-18H,9H2,1H3.
What are the key properties of methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate has a molecular weight of 302.28 g/mol, XLogP of 2.15, 5 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-oxoethoxy]benzoate is sourced from PubChem (CID 666890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).