[2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

C23H24O4 — CID 3964452

IUPAC[2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cc2ccccc2cc1O
InChIInChI=1S/C23H24O4/c24-20-9-18-4-2-1-3-17(18)8-19(20)22(26)27-13-21(25)23-10-14-5-15(11-23)7-16(6-14)12-23/h1-4,8-9,14-16,24H,5-7,10-13H2
InChIKeyVCAXUOUFTQBZQJ-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.49
Rot. Bonds4

About [2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

[2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 3964452) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID3964452
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cc2ccccc2cc1O
InChIInChI=1S/C23H24O4/c24-20-9-18-4-2-1-3-17(18)8-19(20)22(26)27-13-21(25)23-10-14-5-15(11-23)7-16(6-14)12-23/h1-4,8-9,14-16,24H,5-7,10-13H2
InChIKeyVCAXUOUFTQBZQJ-UHFFFAOYSA-N
XLogP4.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765096
[2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate
CID 7463591
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7485849
[2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 7718124
[2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate
CID 47818876
[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
CID 122386765
[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793884
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891418
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2630473
[2-(1-adamantyl)-2-oxoethyl] 2-[(2-naphthalen-1-ylacetyl)amino]acetate
CID 8573277
(2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate
CID 2351221
[2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175431

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (CID 3964452) is [2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cc2ccccc2cc1O.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is VCAXUOUFTQBZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c24-20-9-18-4-2-1-3-17(18)8-19(20)22(26)27-13-21(25)23-10-14-5-15(11-23)7-16(6-14)12-23/h1-4,8-9,14-16,24H,5-7,10-13H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
[2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 3964452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).