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

C17H16O6 — CID 664786

IUPACethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C17H16O6/c1-2-22-17(21)11-3-6-13(7-4-11)23-10-16(20)14-8-5-12(18)9-15(14)19/h3-9,18-19H,2,10H2,1H3
InChIKeyOWTLDMOMHZQGCT-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.54
Rot. Bonds6

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

ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate (PubChem CID 664786) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
PubChem CID664786
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Nameethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C17H16O6/c1-2-22-17(21)11-3-6-13(7-4-11)23-10-16(20)14-8-5-12(18)9-15(14)19/h3-9,18-19H,2,10H2,1H3
InChIKeyOWTLDMOMHZQGCT-UHFFFAOYSA-N
XLogP2.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Quercetin
CID 5280343
Genistein
CID 5280961
2-Hydroxy-4-methoxybenzophenone
CID 4632
Octabenzone
CID 15797
Apigenin
CID 5280443
Diosmetin
CID 5281612
Daidzin
CID 107971
Naringenin
CID 439246
Formononetin
CID 5280378
Kaempferol
CID 5280863
Daidzein
CID 5281708
Disodium Cromoglycate
CID 27503

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate (CID 664786) is ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1.
What is the InChIKey of ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
The InChIKey is OWTLDMOMHZQGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-2-22-17(21)11-3-6-13(7-4-11)23-10-16(20)14-8-5-12(18)9-15(14)19/h3-9,18-19H,2,10H2,1H3.
What are the key properties of ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate has a molecular weight of 316.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 664786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).