[2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate

C23H28F2O4 — CID 58391775

IUPAC[2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate
SMILESCc1ccc(C23CC4CC(C2)C(C)(OC(=O)COC(=O)C(C)(F)F)C(C4)C3)cc1
InChIInChI=1S/C23H28F2O4/c1-14-4-6-16(7-5-14)23-10-15-8-17(11-23)21(2,18(9-15)12-23)29-19(26)13-28-20(27)22(3,24)25/h4-7,15,17-18H,8-13H2,1-3H3
InChIKeyJDKFKWBAMIAHAZ-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.57
Rot. Bonds5

About [2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate

[2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate (PubChem CID 58391775) has the molecular formula C23H28F2O4 and a molecular weight of 406.47 g/mol. Its IUPAC name is [2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate
PubChem CID58391775
Molecular FormulaC23H28F2O4
Molecular Weight406.47 g/mol
Exact Mass406.20
IUPAC Name[2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate
SMILESCc1ccc(C23CC4CC(C2)C(C)(OC(=O)COC(=O)C(C)(F)F)C(C4)C3)cc1
InChIInChI=1S/C23H28F2O4/c1-14-4-6-16(7-5-14)23-10-15-8-17(11-23)21(2,18(9-15)12-23)29-19(26)13-28-20(27)22(3,24)25/h4-7,15,17-18H,8-13H2,1-3H3
InChIKeyJDKFKWBAMIAHAZ-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate?
The IUPAC name of [2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate (CID 58391775) is [2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate.
What is the SMILES notation for [2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate?
The canonical SMILES for [2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate is Cc1ccc(C23CC4CC(C2)C(C)(OC(=O)COC(=O)C(C)(F)F)C(C4)C3)cc1.
What is the InChIKey of [2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate?
The InChIKey is JDKFKWBAMIAHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O4/c1-14-4-6-16(7-5-14)23-10-15-8-17(11-23)21(2,18(9-15)12-23)29-19(26)13-28-20(27)22(3,24)25/h4-7,15,17-18H,8-13H2,1-3H3.
What are the key properties of [2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate?
[2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate has a molecular weight of 406.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-methyl-5-(4-methylphenyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate is sourced from PubChem (CID 58391775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).