[3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate

C23H28F2O4 — CID 58225884

IUPAC[3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate
SMILESCc1ccc(C23CC4CC(CC(COC(=O)CCOC(=O)C(F)F)(C4)C2)C3)cc1
InChIInChI=1S/C23H28F2O4/c1-15-2-4-18(5-3-15)23-11-16-8-17(12-23)10-22(9-16,13-23)14-29-19(26)6-7-28-21(27)20(24)25/h2-5,16-17,20H,6-14H2,1H3
InChIKeyWNEHNKYDJBMDGB-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.57
Rot. Bonds7

About [3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate

[3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate (PubChem CID 58225884) has the molecular formula C23H28F2O4 and a molecular weight of 406.47 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate
PubChem CID58225884
Molecular FormulaC23H28F2O4
Molecular Weight406.47 g/mol
Exact Mass406.20
IUPAC Name[3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate
SMILESCc1ccc(C23CC4CC(CC(COC(=O)CCOC(=O)C(F)F)(C4)C2)C3)cc1
InChIInChI=1S/C23H28F2O4/c1-15-2-4-18(5-3-15)23-11-16-8-17(12-23)10-22(9-16,13-23)14-29-19(26)6-7-28-21(27)20(24)25/h2-5,16-17,20H,6-14H2,1H3
InChIKeyWNEHNKYDJBMDGB-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

Analyze [3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate?
The IUPAC name of [3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate (CID 58225884) is [3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate.
What is the SMILES notation for [3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate?
The canonical SMILES for [3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate is Cc1ccc(C23CC4CC(CC(COC(=O)CCOC(=O)C(F)F)(C4)C2)C3)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate?
The InChIKey is WNEHNKYDJBMDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O4/c1-15-2-4-18(5-3-15)23-11-16-8-17(12-23)10-22(9-16,13-23)14-29-19(26)6-7-28-21(27)20(24)25/h2-5,16-17,20H,6-14H2,1H3.
What are the key properties of [3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate?
[3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate has a molecular weight of 406.47 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1-adamantyl]methyl 3-(2,2-difluoroacetyl)oxypropanoate is sourced from PubChem (CID 58225884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).