ethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate

C18H20O5 — CID 13307808

IUPACethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate
SMILESCCOC(=O)C(C)(O)c1cc(Cc2ccccc2)c(O)cc1O
InChIInChI=1S/C18H20O5/c1-3-23-17(21)18(2,22)14-10-13(15(19)11-16(14)20)9-12-7-5-4-6-8-12/h4-8,10-11,19-20,22H,3,9H2,1-2H3
InChIKeyGIICIDSVFXUUFI-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.46
Rot. Bonds5

About ethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate

ethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate (PubChem CID 13307808) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate
PubChem CID13307808
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Nameethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate
SMILESCCOC(=O)C(C)(O)c1cc(Cc2ccccc2)c(O)cc1O
InChIInChI=1S/C18H20O5/c1-3-23-17(21)18(2,22)14-10-13(15(19)11-16(14)20)9-12-7-5-4-6-8-12/h4-8,10-11,19-20,22H,3,9H2,1-2H3
InChIKeyGIICIDSVFXUUFI-UHFFFAOYSA-N
XLogP2.46
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate (CID 13307808) is ethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate is CCOC(=O)C(C)(O)c1cc(Cc2ccccc2)c(O)cc1O.
What is the InChIKey of ethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate?
The InChIKey is GIICIDSVFXUUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-3-23-17(21)18(2,22)14-10-13(15(19)11-16(14)20)9-12-7-5-4-6-8-12/h4-8,10-11,19-20,22H,3,9H2,1-2H3.
What are the key properties of ethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate?
ethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate has a molecular weight of 316.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-benzyl-2,4-dihydroxyphenyl)-2-hydroxypropanoate is sourced from PubChem (CID 13307808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).