5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid

C21H19NO8 — CID 14191935

IUPAC5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid
SMILESCN(C)CCc1cc2c(cc1C(=O)C(=O)c1ccc3c(c1C(=O)O)OCO3)OCO2
InChIInChI=1S/C21H19NO8/c1-22(2)6-5-11-7-15-16(29-9-28-15)8-13(11)19(24)18(23)12-3-4-14-20(30-10-27-14)17(12)21(25)26/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,25,26)
InChIKeyPBBVMOBELJQARG-UHFFFAOYSA-N
MW413.38 g/mol
LogP2.01
Rot. Bonds7

About 5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid

5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid (PubChem CID 14191935) has the molecular formula C21H19NO8 and a molecular weight of 413.38 g/mol. Its IUPAC name is 5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid
PubChem CID14191935
Molecular FormulaC21H19NO8
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Name5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid
SMILESCN(C)CCc1cc2c(cc1C(=O)C(=O)c1ccc3c(c1C(=O)O)OCO3)OCO2
InChIInChI=1S/C21H19NO8/c1-22(2)6-5-11-7-15-16(29-9-28-15)8-13(11)19(24)18(23)12-3-4-14-20(30-10-27-14)17(12)21(25)26/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,25,26)
InChIKeyPBBVMOBELJQARG-UHFFFAOYSA-N
XLogP2.01
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of 5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid (CID 14191935) is 5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for 5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for 5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid is CN(C)CCc1cc2c(cc1C(=O)C(=O)c1ccc3c(c1C(=O)O)OCO3)OCO2.
What is the InChIKey of 5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is PBBVMOBELJQARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO8/c1-22(2)6-5-11-7-15-16(29-9-28-15)8-13(11)19(24)18(23)12-3-4-14-20(30-10-27-14)17(12)21(25)26/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,25,26).
What are the key properties of 5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid?
5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 413.38 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 14191935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).