[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate

C17H14O7 — CID 17425090

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C17H14O7/c1-21-14-4-2-3-11(16(14)19)17(20)22-8-12(18)10-5-6-13-15(7-10)24-9-23-13/h2-7,19H,8-9H2,1H3
InChIKeyOOZCGWDLSFZBGI-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.17
Rot. Bonds5

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate (PubChem CID 17425090) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
PubChem CID17425090
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C17H14O7/c1-21-14-4-2-3-11(16(14)19)17(20)22-8-12(18)10-5-6-13-15(7-10)24-9-23-13/h2-7,19H,8-9H2,1H3
InChIKeyOOZCGWDLSFZBGI-UHFFFAOYSA-N
XLogP2.17
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2410537
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7890937
[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18099716
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90354573
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827570
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619126
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860445
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2637857
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194505
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18289518
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40712567
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013673

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate (CID 17425090) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1O.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
The InChIKey is OOZCGWDLSFZBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c1-21-14-4-2-3-11(16(14)19)17(20)22-8-12(18)10-5-6-13-15(7-10)24-9-23-13/h2-7,19H,8-9H2,1H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate has a molecular weight of 330.29 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 17425090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).