[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C21H18O5 — CID 7228493

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)cc1
InChIInChI=1S/C21H18O5/c1-2-13-7-9-14(10-8-13)19(23)12-26-21(25)17-11-18(22)15-5-3-4-6-16(15)20(17)24/h3-11,22,24H,2,12H2,1H3
InChIKeyPBSCAUZJFLPBLI-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.85
Rot. Bonds5

About [2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7228493) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7228493
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)cc1
InChIInChI=1S/C21H18O5/c1-2-13-7-9-14(10-8-13)19(23)12-26-21(25)17-11-18(22)15-5-3-4-6-16(15)20(17)24/h3-11,22,24H,2,12H2,1H3
InChIKeyPBSCAUZJFLPBLI-UHFFFAOYSA-N
XLogP3.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228533
[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228513
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228497
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553379
[2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 3255141
[2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553014
ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3652040
2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 156840191
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228519
[2-(4-ethylphenyl)-2-oxoethyl] 2-(ethylamino)benzoate
CID 902764
[2-(4-ethylphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2689437
[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553298

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7228493) is [2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is CCc1ccc(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is PBSCAUZJFLPBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-2-13-7-9-14(10-8-13)19(23)12-26-21(25)17-11-18(22)15-5-3-4-6-16(15)20(17)24/h3-11,22,24H,2,12H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7228493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).