[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate

C24H30F2O4 — CID 58108046

IUPAC[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate
SMILESCc1ccc(C23CC4CC(CC(COC(=O)CCOC(=O)C(C)(F)F)(C4)C2)C3)cc1
InChIInChI=1S/C24H30F2O4/c1-16-3-5-19(6-4-16)24-12-17-9-18(13-24)11-23(10-17,14-24)15-30-20(27)7-8-29-21(28)22(2,25)26/h3-6,17-18H,7-15H2,1-2H3
InChIKeySUHPMPXGGZDFSO-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.96
Rot. Bonds7

About [3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate

[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate (PubChem CID 58108046) has the molecular formula C24H30F2O4 and a molecular weight of 420.50 g/mol. Its IUPAC name is [3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate
PubChem CID58108046
Molecular FormulaC24H30F2O4
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate
SMILESCc1ccc(C23CC4CC(CC(COC(=O)CCOC(=O)C(C)(F)F)(C4)C2)C3)cc1
InChIInChI=1S/C24H30F2O4/c1-16-3-5-19(6-4-16)24-12-17-9-18(13-24)11-23(10-17,14-24)15-30-20(27)7-8-29-21(28)22(2,25)26/h3-6,17-18H,7-15H2,1-2H3
InChIKeySUHPMPXGGZDFSO-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate?
The IUPAC name of [3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate (CID 58108046) is [3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate.
What is the SMILES notation for [3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate?
The canonical SMILES for [3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate is Cc1ccc(C23CC4CC(CC(COC(=O)CCOC(=O)C(C)(F)F)(C4)C2)C3)cc1.
What is the InChIKey of [3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate?
The InChIKey is SUHPMPXGGZDFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O4/c1-16-3-5-19(6-4-16)24-12-17-9-18(13-24)11-23(10-17,14-24)15-30-20(27)7-8-29-21(28)22(2,25)26/h3-6,17-18H,7-15H2,1-2H3.
What are the key properties of [3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate?
[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate has a molecular weight of 420.50 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate is sourced from PubChem (CID 58108046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).