[2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate

C21H18O4 — CID 956948

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2ccc3ccccc3c2O)cc1C
InChIInChI=1S/C21H18O4/c1-13-7-8-16(11-14(13)2)19(22)12-25-21(24)18-10-9-15-5-3-4-6-17(15)20(18)23/h3-11,23H,12H2,1-2H3
InChIKeyWJQRMWATGFWGSN-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.20
Rot. Bonds4

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate (PubChem CID 956948) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
PubChem CID956948
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2ccc3ccccc3c2O)cc1C
InChIInChI=1S/C21H18O4/c1-13-7-8-16(11-14(13)2)19(22)12-25-21(24)18-10-9-15-5-3-4-6-17(15)20(18)23/h3-11,23H,12H2,1-2H3
InChIKeyWJQRMWATGFWGSN-UHFFFAOYSA-N
XLogP4.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558914
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7890937
(3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate
CID 958586
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228497
[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 7785268
[2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558712
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558637
[2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558714
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468120
[2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 1218644
[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228493
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468253

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate (CID 956948) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate is Cc1ccc(C(=O)COC(=O)c2ccc3ccccc3c2O)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is WJQRMWATGFWGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-13-7-8-16(11-14(13)2)19(22)12-25-21(24)18-10-9-15-5-3-4-6-17(15)20(18)23/h3-11,23H,12H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 956948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).