methyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate

C32H43F3O8 — CID 158357573

IUPACmethyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate
SMILESCCO[C@@H](CC(=O)OC)c1ccc(O)cc1.CCO[C@@H](CC(=O)OC)c1ccc(OCC2CCC(C(F)(F)F)CC2)cc1
InChIInChI=1S/C20H27F3O4.C12H16O4/c1-3-26-18(12-19(24)25-2)15-6-10-17(11-7-15)27-13-14-4-8-16(9-5-14)20(21,22)23;1-3-16-11(8-12(14)15-2)9-4-6-10(13)7-5-9/h6-7,10-11,14,16,18H,3-5,8-9,12-13H2,1-2H3;4-7,11,13H,3,8H2,1-2H3/t14?,16?,18-;11-/m00/s1
InChIKeyGTBKRRNXPARUOD-JYHKZLLBSA-N
MW612.68 g/mol
LogP7.11
Rot. Bonds13

About methyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate

methyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate (PubChem CID 158357573) has the molecular formula C32H43F3O8 and a molecular weight of 612.68 g/mol. Its IUPAC name is methyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate
PubChem CID158357573
Molecular FormulaC32H43F3O8
Molecular Weight612.68 g/mol
Exact Mass612.29
IUPAC Namemethyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate
SMILESCCO[C@@H](CC(=O)OC)c1ccc(O)cc1.CCO[C@@H](CC(=O)OC)c1ccc(OCC2CCC(C(F)(F)F)CC2)cc1
InChIInChI=1S/C20H27F3O4.C12H16O4/c1-3-26-18(12-19(24)25-2)15-6-10-17(11-7-15)27-13-14-4-8-16(9-5-14)20(21,22)23;1-3-16-11(8-12(14)15-2)9-4-6-10(13)7-5-9/h6-7,10-11,14,16,18H,3-5,8-9,12-13H2,1-2H3;4-7,11,13H,3,8H2,1-2H3/t14?,16?,18-;11-/m00/s1
InChIKeyGTBKRRNXPARUOD-JYHKZLLBSA-N
XLogP7.11
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate
CID 163796448
3-ethoxy-3-[4-[(1-phenylpiperidin-4-yl)methoxy]phenyl]propanoic acid
CID 67058139
4-[[4-[(4-hydroxyphenoxy)methyl]cyclohexyl]methoxy]phenol
CID 118229789
4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyridine
CID 150180283
methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate
CID 67058169
ethyl 3-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl 3-ethoxy-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate
CID 157267984
3-fluoro-5-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenol
CID 146557307
methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
CID 18918309
ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate
CID 129379354
methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 143068532
4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate
CID 118176607

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate (CID 158357573) is methyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate is CCO[C@@H](CC(=O)OC)c1ccc(O)cc1.CCO[C@@H](CC(=O)OC)c1ccc(OCC2CCC(C(F)(F)F)CC2)cc1.
What is the InChIKey of methyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate?
The InChIKey is GTBKRRNXPARUOD-JYHKZLLBSA-N. The full InChI is InChI=1S/C20H27F3O4.C12H16O4/c1-3-26-18(12-19(24)25-2)15-6-10-17(11-7-15)27-13-14-4-8-16(9-5-14)20(21,22)23;1-3-16-11(8-12(14)15-2)9-4-6-10(13)7-5-9/h6-7,10-11,14,16,18H,3-5,8-9,12-13H2,1-2H3;4-7,11,13H,3,8H2,1-2H3/t14?,16?,18-;11-/m00/s1.
What are the key properties of methyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate?
methyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate has a molecular weight of 612.68 g/mol, XLogP of 7.11, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 158357573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).