[2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate

C26H28O4 — CID 7718124

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1OCc1ccccc1
InChIInChI=1S/C26H28O4/c27-24(26-13-19-10-20(14-26)12-21(11-19)15-26)17-30-25(28)22-8-4-5-9-23(22)29-16-18-6-2-1-3-7-18/h1-9,19-21H,10-17H2
InChIKeyLECDZRXWFXNFDH-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.21
Rot. Bonds7

About [2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate

[2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate (PubChem CID 7718124) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate
PubChem CID7718124
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1OCc1ccccc1
InChIInChI=1S/C26H28O4/c27-24(26-13-19-10-20(14-26)12-21(11-19)15-26)17-30-25(28)22-8-4-5-9-23(22)29-16-18-6-2-1-3-7-18/h1-9,19-21H,10-17H2
InChIKeyLECDZRXWFXNFDH-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenacyl 2-phenylmethoxybenzoate
CID 2565163
[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765096
[2-(1-adamantyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 7440293
N-(2-phenylmethoxyphenyl)adamantane-1-carboxamide
CID 10784818
[2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3964452
(2-morpholin-4-yl-2-oxoethyl) 2-phenylmethoxybenzoate
CID 2365991
2-phenylmethoxybenzoyl chloride
CID 10999355
[2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate
CID 47818876
[2-(4-methoxyphenyl)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2358793
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-phenylmethoxybenzoate
CID 28562265
[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7788782

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate (CID 7718124) is [2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate is O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1OCc1ccccc1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate?
The InChIKey is LECDZRXWFXNFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c27-24(26-13-19-10-20(14-26)12-21(11-19)15-26)17-30-25(28)22-8-4-5-9-23(22)29-16-18-6-2-1-3-7-18/h1-9,19-21H,10-17H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate?
[2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate has a molecular weight of 404.51 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate is sourced from PubChem (CID 7718124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).