[2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate

C21H16O5 — CID 3298622

IUPAC[2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H16O5/c1-14(22)26-17-11-9-16(10-12-17)20(23)13-25-21(24)19-8-4-6-15-5-2-3-7-18(15)19/h2-12H,13H2,1H3
InChIKeyJCRTUHDZGFMJRA-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.80
Rot. Bonds5

About [2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate

[2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate (PubChem CID 3298622) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is [2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate
PubChem CID3298622
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name[2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H16O5/c1-14(22)26-17-11-9-16(10-12-17)20(23)13-25-21(24)19-8-4-6-15-5-2-3-7-18(15)19/h2-12H,13H2,1H3
InChIKeyJCRTUHDZGFMJRA-UHFFFAOYSA-N
XLogP3.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 126190703
2-methylprop-2-enyl naphthalene-1-carboxylate
CID 22594823
[2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 8661720
[2-(4-acetyloxyphenyl)-2-oxoethyl] furan-2-carboxylate
CID 3549014
[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 7785268
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 19645386
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate
CID 126189280
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 126185510
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-acetyloxybenzoate
CID 1009884
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] naphthalene-1-carboxylate
CID 2450228
[2-(4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7376931

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate?
The IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate (CID 3298622) is [2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate is CC(=O)Oc1ccc(C(=O)COC(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate?
The InChIKey is JCRTUHDZGFMJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5/c1-14(22)26-17-11-9-16(10-12-17)20(23)13-25-21(24)19-8-4-6-15-5-2-3-7-18(15)19/h2-12H,13H2,1H3.
What are the key properties of [2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate?
[2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate has a molecular weight of 348.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate is sourced from PubChem (CID 3298622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).