ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate

C20H24O6 — CID 171867271

IUPACethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(OCc2ccccc2)c(OCC)c1
InChIInChI=1S/C20H24O6/c1-3-24-17-12-15(18(21)19(22)20(23)25-4-2)10-11-16(17)26-13-14-8-6-5-7-9-14/h5-12,18-19,21-22H,3-4,13H2,1-2H3
InChIKeyOENRGGXEOLWDBD-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.62
Rot. Bonds9

About ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate

ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate (PubChem CID 171867271) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate
PubChem CID171867271
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Nameethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(OCc2ccccc2)c(OCC)c1
InChIInChI=1S/C20H24O6/c1-3-24-17-12-15(18(21)19(22)20(23)25-4-2)10-11-16(17)26-13-14-8-6-5-7-9-14/h5-12,18-19,21-22H,3-4,13H2,1-2H3
InChIKeyOENRGGXEOLWDBD-UHFFFAOYSA-N
XLogP2.62
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid
CID 70351528
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
(2R)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 70401187
1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859110
(1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride
CID 171269893
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313199
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171230016
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate (CID 171867271) is ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1ccc(OCc2ccccc2)c(OCC)c1.
What is the InChIKey of ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate?
The InChIKey is OENRGGXEOLWDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-3-24-17-12-15(18(21)19(22)20(23)25-4-2)10-11-16(17)26-13-14-8-6-5-7-9-14/h5-12,18-19,21-22H,3-4,13H2,1-2H3.
What are the key properties of ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate?
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate has a molecular weight of 360.41 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171867271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).