(2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate

C37H47F2NO3 — CID 23556510

IUPAC(2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
SMILESCCC(C)(CC(C)(CC(C)(C)c1c(F)cc(O)cc1F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3)c1ccc(C#N)cc1
InChIInChI=1S/C37H47F2NO3/c1-7-35(5,26-11-9-23(20-40)10-12-26)22-36(6,21-34(3,4)32-30(38)18-29(41)19-31(32)39)33(42)43-37(8-2)27-14-24-13-25(16-27)17-28(37)15-24/h9-12,18-19,24-25,27-28,41H,7-8,13-17,21-22H2,1-6H3
InChIKeyMMYOZYOGRMHNMC-UHFFFAOYSA-N
MW591.78 g/mol
LogP9.12
Rot. Bonds10

About (2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate

(2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate (PubChem CID 23556510) has the molecular formula C37H47F2NO3 and a molecular weight of 591.78 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
PubChem CID23556510
Molecular FormulaC37H47F2NO3
Molecular Weight591.78 g/mol
Exact Mass591.35
IUPAC Name(2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
SMILESCCC(C)(CC(C)(CC(C)(C)c1c(F)cc(O)cc1F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3)c1ccc(C#N)cc1
InChIInChI=1S/C37H47F2NO3/c1-7-35(5,26-11-9-23(20-40)10-12-26)22-36(6,21-34(3,4)32-30(38)18-29(41)19-31(32)39)33(42)43-37(8-2)27-14-24-13-25(16-27)17-28(37)15-24/h9-12,18-19,24-25,27-28,41H,7-8,13-17,21-22H2,1-6H3
InChIKeyMMYOZYOGRMHNMC-UHFFFAOYSA-N
XLogP9.12
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.78
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate
CID 59109559
(2-Methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
CID 59109567
(2-Ethyl-2-adamantyl) 4-cyano-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
CID 59109569
(2-Methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate
CID 59917927
(2-Ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate
CID 66596946
[4-[2,3-Difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)cyclohexyl]cyclohexane-1-carboxylate
CID 68218776
[4-[4-(2,3-Difluoro-4-hydroxyphenyl)cyclohexyl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexane-1-carboxylate
CID 68218843
4-[4-[2-Fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 130417217
Ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate
CID 139648693
(2-Ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane
CID 158435215
2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene
CID 158692145
4-Butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 160729701

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate (CID 23556510) is (2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate is CCC(C)(CC(C)(CC(C)(C)c1c(F)cc(O)cc1F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3)c1ccc(C#N)cc1.
What is the InChIKey of (2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
The InChIKey is MMYOZYOGRMHNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F2NO3/c1-7-35(5,26-11-9-23(20-40)10-12-26)22-36(6,21-34(3,4)32-30(38)18-29(41)19-31(32)39)33(42)43-37(8-2)27-14-24-13-25(16-27)17-28(37)15-24/h9-12,18-19,24-25,27-28,41H,7-8,13-17,21-22H2,1-6H3.
What are the key properties of (2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
(2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate has a molecular weight of 591.78 g/mol, XLogP of 9.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate is sourced from PubChem (CID 23556510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).