[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate

C20H14O6 — CID 7890937

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2c1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14O6/c21-16(13-6-8-17-18(9-13)26-11-25-17)10-24-20(23)15-7-5-12-3-1-2-4-14(12)19(15)22/h1-9,22H,10-11H2
InChIKeyWMQGROYYQNTZIJ-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.31
Rot. Bonds4

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate (PubChem CID 7890937) has the molecular formula C20H14O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
PubChem CID7890937
Molecular FormulaC20H14O6
Molecular Weight350.33 g/mol
Exact Mass350.08
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2c1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14O6/c21-16(13-6-8-17-18(9-13)26-11-25-17)10-24-20(23)15-7-5-12-3-1-2-4-14(12)19(15)22/h1-9,22H,10-11H2
InChIKeyWMQGROYYQNTZIJ-UHFFFAOYSA-N
XLogP3.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 956948
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 17425090
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
CID 40764106
[2-(4-fluorophenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558914
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2410537
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-naphthalen-1-ylacetyl)amino]benzoate
CID 2312808
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860445
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413749
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507555
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837869
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate (CID 7890937) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate is O=C(COC(=O)c1ccc2ccccc2c1O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is WMQGROYYQNTZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O6/c21-16(13-6-8-17-18(9-13)26-11-25-17)10-24-20(23)15-7-5-12-3-1-2-4-14(12)19(15)22/h1-9,22H,10-11H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7890937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).