ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate

C33H42O8 — CID 159032947

IUPACethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(O)cc1)OCC.CCOC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)OCC
InChIInChI=1S/C20H24O4.C13H18O4/c1-3-22-19(20(21)23-4-2)14-16-10-12-18(13-11-16)24-15-17-8-6-5-7-9-17;1-3-16-12(13(15)17-4-2)9-10-5-7-11(14)8-6-10/h5-13,19H,3-4,14-15H2,1-2H3;5-8,12,14H,3-4,9H2,1-2H3/t19-;12-/m11/s1
InChIKeyJVCJXJIBAXNQAU-RYCWDWNMSA-N
MW566.69 g/mol
LogP5.68
Rot. Bonds15

About ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate

ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 159032947) has the molecular formula C33H42O8 and a molecular weight of 566.69 g/mol. Its IUPAC name is ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID159032947
Molecular FormulaC33H42O8
Molecular Weight566.69 g/mol
Exact Mass566.29
IUPAC Nameethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(O)cc1)OCC.CCOC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)OCC
InChIInChI=1S/C20H24O4.C13H18O4/c1-3-22-19(20(21)23-4-2)14-16-10-12-18(13-11-16)24-15-17-8-6-5-7-9-17;1-3-16-12(13(15)17-4-2)9-10-5-7-11(14)8-6-10/h5-13,19H,3-4,14-15H2,1-2H3;5-8,12,14H,3-4,9H2,1-2H3/t19-;12-/m11/s1
InChIKeyJVCJXJIBAXNQAU-RYCWDWNMSA-N
XLogP5.68
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
ethyl 2-ethoxy-3-[4-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]propanoate
CID 142687427
ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
ethyl (2R)-2-ethoxy-3-[4-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxyphenyl]propanoate
CID 69418001
(2S)-2-ethoxy-N-hydroxy-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
CID 90468820
ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625918
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168698
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
ethyl (2R)-3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
CID 86587076
diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate
CID 174424237
methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 54519655
(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
CID 46185770

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate (CID 159032947) is ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate is CCOC(=O)[C@@H](Cc1ccc(O)cc1)OCC.CCOC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)OCC.
What is the InChIKey of ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is JVCJXJIBAXNQAU-RYCWDWNMSA-N. The full InChI is InChI=1S/C20H24O4.C13H18O4/c1-3-22-19(20(21)23-4-2)14-16-10-12-18(13-11-16)24-15-17-8-6-5-7-9-17;1-3-16-12(13(15)17-4-2)9-10-5-7-11(14)8-6-10/h5-13,19H,3-4,14-15H2,1-2H3;5-8,12,14H,3-4,9H2,1-2H3/t19-;12-/m11/s1.
What are the key properties of ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate?
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 566.69 g/mol, XLogP of 5.68, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 159032947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).