dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate

C27H24Cl2O6 — CID 53387937

IUPACdimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate
SMILESCOC(=O)[C@@](O)(/C=C/c1ccc(Cl)cc1)[C@](OCc1ccc(Cl)cc1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C27H24Cl2O6/c1-33-24(30)26(32,17-16-19-8-12-22(28)13-9-19)27(25(31)34-2,21-6-4-3-5-7-21)35-18-20-10-14-23(29)15-11-20/h3-17,32H,18H2,1-2H3/b17-16+/t26-,27+/m0/s1
InChIKeyZSMIDWCGZMLTGY-WKKBHVDPSA-N
MW515.39 g/mol
LogP5.20
Rot. Bonds9

About dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate

dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate (PubChem CID 53387937) has the molecular formula C27H24Cl2O6 and a molecular weight of 515.39 g/mol. Its IUPAC name is dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate
PubChem CID53387937
Molecular FormulaC27H24Cl2O6
Molecular Weight515.39 g/mol
Exact Mass514.09
IUPAC Namedimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate
SMILESCOC(=O)[C@@](O)(/C=C/c1ccc(Cl)cc1)[C@](OCc1ccc(Cl)cc1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C27H24Cl2O6/c1-33-24(30)26(32,17-16-19-8-12-22(28)13-9-19)27(25(31)34-2,21-6-4-3-5-7-21)35-18-20-10-14-23(29)15-11-20/h3-17,32H,18H2,1-2H3/b17-16+/t26-,27+/m0/s1
InChIKeyZSMIDWCGZMLTGY-WKKBHVDPSA-N
XLogP5.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.39
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
CID 102391880
dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate
CID 53388240
dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
CID 102391882
(4-chlorophenyl)methyl 2-amino-2-phenylpropanoate
CID 65127341
methyl 3-[(4-chlorophenyl)methoxy]-2-hydroxy-2-methylpropanoate
CID 65127216
azane;2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-phenylbutanoic acid
CID 173433040
methyl 3-[(4-chlorophenyl)methoxy]-2,2-dimethylpropanoate
CID 79622106
methyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate
CID 177496324
2-(4-chlorophenyl)-N-(2-hydroxy-2-phenylpropyl)acetamide
CID 110663977
benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 71623704
tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 138979093
(E)-1-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenylbut-3-ene-1,2-diol
CID 101211783

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate?
The IUPAC name of dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate (CID 53387937) is dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate.
What is the SMILES notation for dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate?
The canonical SMILES for dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate is COC(=O)[C@@](O)(/C=C/c1ccc(Cl)cc1)[C@](OCc1ccc(Cl)cc1)(C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate?
The InChIKey is ZSMIDWCGZMLTGY-WKKBHVDPSA-N. The full InChI is InChI=1S/C27H24Cl2O6/c1-33-24(30)26(32,17-16-19-8-12-22(28)13-9-19)27(25(31)34-2,21-6-4-3-5-7-21)35-18-20-10-14-23(29)15-11-20/h3-17,32H,18H2,1-2H3/b17-16+/t26-,27+/m0/s1.
What are the key properties of dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate?
dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate has a molecular weight of 515.39 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate is sourced from PubChem (CID 53387937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).