trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

C65H68N2O9 — CID 157495135

IUPACtrans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c2ccc(C#N)c3-c2c(C)cc(O)cc2C)cc1.CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c2ccc(C#N)c3-c2c(C)cc(OCCC(C)(C)O)cc2C)cc1
InChIInChI=1S/C35H39NO5.C30H29NO4/c1-6-39-34(37)30-19-29(30)23-7-10-25(11-8-23)41-31-14-13-28-27(31)12-9-24(20-36)33(28)32-21(2)17-26(18-22(32)3)40-16-15-35(4,5)38;1-4-34-30(33)26-15-25(26)19-5-8-22(9-6-19)35-27-12-11-24-23(27)10-7-20(16-31)29(24)28-17(2)13-21(32)14-18(28)3/h7-12,17-18,29-31,38H,6,13-16,19H2,1-5H3;5-10,13-14,25-27,32H,4,11-12,15H2,1-3H3/t29-,30+,31-;25-,26+,27-/m11/s1
InChIKeyBXSWFRQESAIPTC-MYQHZYEBSA-N
MW1021.26 g/mol
LogP13.40
Rot. Bonds16

About trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 157495135) has the molecular formula C65H68N2O9 and a molecular weight of 1021.26 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
PubChem CID157495135
Molecular FormulaC65H68N2O9
Molecular Weight1021.26 g/mol
Exact Mass1020.49
IUPAC Nametrans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c2ccc(C#N)c3-c2c(C)cc(O)cc2C)cc1.CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c2ccc(C#N)c3-c2c(C)cc(OCCC(C)(C)O)cc2C)cc1
InChIInChI=1S/C35H39NO5.C30H29NO4/c1-6-39-34(37)30-19-29(30)23-7-10-25(11-8-23)41-31-14-13-28-27(31)12-9-24(20-36)33(28)32-21(2)17-26(18-22(32)3)40-16-15-35(4,5)38;1-4-34-30(33)26-15-25(26)19-5-8-22(9-6-19)35-27-12-11-24-23(27)10-7-20(16-31)29(24)28-17(2)13-21(32)14-18(28)3/h7-12,17-18,29-31,38H,6,13-16,19H2,1-5H3;5-10,13-14,25-27,32H,4,11-12,15H2,1-3H3/t29-,30+,31-;25-,26+,27-/m11/s1
InChIKeyBXSWFRQESAIPTC-MYQHZYEBSA-N
XLogP13.40
TPSA168.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.26
LogP ≤ 513.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 160729747
trans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 146504926
2-[6-[[(1R)-5-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408053
ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 169493680
trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 126626895
5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
CID 67121856
4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid
CID 118093746
2-[6-[[4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123889139
trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-(2-acetyloxyethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 118099585
2-[6-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408293
trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 163857930
(1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol
CID 126511663

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (CID 157495135) is trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c2ccc(C#N)c3-c2c(C)cc(O)cc2C)cc1.CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c2ccc(C#N)c3-c2c(C)cc(OCCC(C)(C)O)cc2C)cc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The InChIKey is BXSWFRQESAIPTC-MYQHZYEBSA-N. The full InChI is InChI=1S/C35H39NO5.C30H29NO4/c1-6-39-34(37)30-19-29(30)23-7-10-25(11-8-23)41-31-14-13-28-27(31)12-9-24(20-36)33(28)32-21(2)17-26(18-22(32)3)40-16-15-35(4,5)38;1-4-34-30(33)26-15-25(26)19-5-8-22(9-6-19)35-27-12-11-24-23(27)10-7-20(16-31)29(24)28-17(2)13-21(32)14-18(28)3/h7-12,17-18,29-31,38H,6,13-16,19H2,1-5H3;5-10,13-14,25-27,32H,4,11-12,15H2,1-3H3/t29-,30+,31-;25-,26+,27-/m11/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 1021.26 g/mol, XLogP of 13.40, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 157495135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).