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

C31H43F2NO3 — CID 59109569

IUPAC(2-ethyl-2-adamantyl) 4-cyano-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
SMILESCCC(C)(C#N)CC(C)(CC(C)(C)c1c(F)cc(O)cc1F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H43F2NO3/c1-7-29(5,18-34)17-30(6,16-28(3,4)26-24(32)14-23(35)15-25(26)33)27(36)37-31(8-2)21-10-19-9-20(12-21)13-22(31)11-19/h14-15,19-22,35H,7-13,16-17H2,1-6H3
InChIKeyNAVPKOOIVNORMA-UHFFFAOYSA-N
MW515.69 g/mol
LogP7.82
Rot. Bonds9

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

(2-ethyl-2-adamantyl) 4-cyano-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate (PubChem CID 59109569) has the molecular formula C31H43F2NO3 and a molecular weight of 515.69 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 4-cyano-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 4-cyano-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
PubChem CID59109569
Molecular FormulaC31H43F2NO3
Molecular Weight515.69 g/mol
Exact Mass515.32
IUPAC Name(2-ethyl-2-adamantyl) 4-cyano-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
SMILESCCC(C)(C#N)CC(C)(CC(C)(C)c1c(F)cc(O)cc1F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H43F2NO3/c1-7-29(5,18-34)17-30(6,16-28(3,4)26-24(32)14-23(35)15-25(26)33)27(36)37-31(8-2)21-10-19-9-20(12-21)13-22(31)11-19/h14-15,19-22,35H,7-13,16-17H2,1-6H3
InChIKeyNAVPKOOIVNORMA-UHFFFAOYSA-N
XLogP7.82
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.69
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 4-cyano-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 4-cyano-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate (CID 59109569) is (2-ethyl-2-adamantyl) 4-cyano-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 4-cyano-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 4-cyano-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate is CCC(C)(C#N)CC(C)(CC(C)(C)c1c(F)cc(O)cc1F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 4-cyano-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
The InChIKey is NAVPKOOIVNORMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F2NO3/c1-7-29(5,18-34)17-30(6,16-28(3,4)26-24(32)14-23(35)15-25(26)33)27(36)37-31(8-2)21-10-19-9-20(12-21)13-22(31)11-19/h14-15,19-22,35H,7-13,16-17H2,1-6H3.
What are the key properties of (2-ethyl-2-adamantyl) 4-cyano-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
(2-ethyl-2-adamantyl) 4-cyano-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate has a molecular weight of 515.69 g/mol, XLogP of 7.82, 9 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-cyano-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate is sourced from PubChem (CID 59109569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).