[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

C20H22F2O4 — CID 9127250

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H22F2O4/c21-15-2-1-14(4-16(15)22)17(23)10-26-18(24)9-19-5-12-3-13(6-19)8-20(25,7-12)11-19/h1-2,4,12-13,25H,3,5-11H2/t12-,13+,19?,20?
InChIKeyXGHAEBHTSILNTP-BRRVFRNMSA-N
MW364.39 g/mol
LogP3.41
Rot. Bonds5

About [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 9127250) has the molecular formula C20H22F2O4 and a molecular weight of 364.39 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID9127250
Molecular FormulaC20H22F2O4
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H22F2O4/c21-15-2-1-14(4-16(15)22)17(23)10-26-18(24)9-19-5-12-3-13(6-19)8-20(25,7-12)11-19/h1-2,4,12-13,25H,3,5-11H2/t12-,13+,19?,20?
InChIKeyXGHAEBHTSILNTP-BRRVFRNMSA-N
XLogP3.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (CID 9127250) is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is O=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)OCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is XGHAEBHTSILNTP-BRRVFRNMSA-N. The full InChI is InChI=1S/C20H22F2O4/c21-15-2-1-14(4-16(15)22)17(23)10-26-18(24)9-19-5-12-3-13(6-19)8-20(25,7-12)11-19/h1-2,4,12-13,25H,3,5-11H2/t12-,13+,19?,20?.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 364.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 9127250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).