(2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate

C42H52O10 — CID 161481427

IUPAC(2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OC[C@H](O)c2cccc(C)c2)cc1)OCC.CCO[C@@H](Cc1ccc(OC[C@H](O)c2cccc(C)c2)cc1)C(=O)O
InChIInChI=1S/C22H28O5.C20H24O5/c1-4-25-21(22(24)26-5-2)14-17-9-11-19(12-10-17)27-15-20(23)18-8-6-7-16(3)13-18;1-3-24-19(20(22)23)12-15-7-9-17(10-8-15)25-13-18(21)16-6-4-5-14(2)11-16/h6-13,20-21,23H,4-5,14-15H2,1-3H3;4-11,18-19,21H,3,12-13H2,1-2H3,(H,22,23)/t20-,21-;18-,19-/m00/s1
InChIKeyWEKFGNAGGDMBJU-FTAQAQHJSA-N
MW716.87 g/mol
LogP6.76
Rot. Bonds19

About (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate

(2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate (PubChem CID 161481427) has the molecular formula C42H52O10 and a molecular weight of 716.87 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate
PubChem CID161481427
Molecular FormulaC42H52O10
Molecular Weight716.87 g/mol
Exact Mass716.36
IUPAC Name(2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OC[C@H](O)c2cccc(C)c2)cc1)OCC.CCO[C@@H](Cc1ccc(OC[C@H](O)c2cccc(C)c2)cc1)C(=O)O
InChIInChI=1S/C22H28O5.C20H24O5/c1-4-25-21(22(24)26-5-2)14-17-9-11-19(12-10-17)27-15-20(23)18-8-6-7-16(3)13-18;1-3-24-19(20(22)23)12-15-7-9-17(10-8-15)25-13-18(21)16-6-4-5-14(2)11-16/h6-13,20-21,23H,4-5,14-15H2,1-3H3;4-11,18-19,21H,3,12-13H2,1-2H3,(H,22,23)/t20-,21-;18-,19-/m00/s1
InChIKeyWEKFGNAGGDMBJU-FTAQAQHJSA-N
XLogP6.76
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate with MolForge

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Related Compounds

ethyl 2-ethoxy-3-[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate
CID 118902202
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
(2R)-2-ethoxy-N-hydroxy-3-[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]propanamide
CID 90468822
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
(2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]-N-methoxy-N-methylpropanamide
CID 90468978
2-ethoxy-3-[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]propanoic acid
CID 123610718
2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid
CID 91044572
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate
CID 78023498
2-ethoxy-3-[4-[2-[methyl-[13-methyl-5-(1-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid
CID 22727811
3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 23445848
2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10159794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate?
The IUPAC name of (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate (CID 161481427) is (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OC[C@H](O)c2cccc(C)c2)cc1)OCC.CCO[C@@H](Cc1ccc(OC[C@H](O)c2cccc(C)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate?
The InChIKey is WEKFGNAGGDMBJU-FTAQAQHJSA-N. The full InChI is InChI=1S/C22H28O5.C20H24O5/c1-4-25-21(22(24)26-5-2)14-17-9-11-19(12-10-17)27-15-20(23)18-8-6-7-16(3)13-18;1-3-24-19(20(22)23)12-15-7-9-17(10-8-15)25-13-18(21)16-6-4-5-14(2)11-16/h6-13,20-21,23H,4-5,14-15H2,1-3H3;4-11,18-19,21H,3,12-13H2,1-2H3,(H,22,23)/t20-,21-;18-,19-/m00/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate?
(2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate has a molecular weight of 716.87 g/mol, XLogP of 6.76, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 161481427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).