1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone

C25H26O3 — CID 3947645

IUPAC1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone
SMILESO=C(c1ccccc1)c1ccc(OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H26O3/c26-23(25-13-17-10-18(14-25)12-19(11-17)15-25)16-28-22-8-6-21(7-9-22)24(27)20-4-2-1-3-5-20/h1-9,17-19H,10-16H2
InChIKeyOPCYSFKTFAWNTE-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.08
Rot. Bonds6

About 1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone

1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone (PubChem CID 3947645) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone
PubChem CID3947645
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone
SMILESO=C(c1ccccc1)c1ccc(OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H26O3/c26-23(25-13-17-10-18(14-25)12-19(11-17)15-25)16-28-22-8-6-21(7-9-22)24(27)20-4-2-1-3-5-20/h1-9,17-19H,10-16H2
InChIKeyOPCYSFKTFAWNTE-UHFFFAOYSA-N
XLogP5.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
CID 102403256
2-[4-[2-(1-adamantyl)-2-oxoethoxy]phenyl]acetamide
CID 59322092
2-[4-[2-(1-adamantyl)-2-oxoethoxy]phenyl]-N,N-dimethylacetamide
CID 59322105
4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile
CID 11351535
[1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate
CID 131979017
[4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate
CID 18228432
CID 157442056
CID 157442056
[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
CID 122386765
2-(4-benzoylphenoxy)-N-(cyclopropylmethyl)acetamide
CID 134038104
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 51292586
2-(4-benzoylphenoxy)acetaldehyde
CID 62028951
[2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4651860

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone (CID 3947645) is 1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone is O=C(c1ccccc1)c1ccc(OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone?
The InChIKey is OPCYSFKTFAWNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3/c26-23(25-13-17-10-18(14-25)12-19(11-17)15-25)16-28-22-8-6-21(7-9-22)24(27)20-4-2-1-3-5-20/h1-9,17-19H,10-16H2.
What are the key properties of 1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone?
1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone has a molecular weight of 374.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone is sourced from PubChem (CID 3947645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).