2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole

C22H16N2O4 — CID 1103562

IUPAC2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole
SMILESc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H16N2O4/c1-2-4-17-16(3-1)23-22(15-6-8-19-21(10-15)28-13-26-19)24(17)11-14-5-7-18-20(9-14)27-12-25-18/h1-10H,11-13H2
InChIKeyZALVNSXRQJNDKF-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.21
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole

2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole (PubChem CID 1103562) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole
PubChem CID1103562
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole
SMILESc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H16N2O4/c1-2-4-17-16(3-1)23-22(15-6-8-19-21(10-15)28-13-26-19)24(17)11-14-5-7-18-20(9-14)27-12-25-18/h1-10H,11-13H2
InChIKeyZALVNSXRQJNDKF-UHFFFAOYSA-N
XLogP4.21
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole (CID 1103562) is 2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole is c1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n2Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole?
The InChIKey is ZALVNSXRQJNDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c1-2-4-17-16(3-1)23-22(15-6-8-19-21(10-15)28-13-26-19)24(17)11-14-5-7-18-20(9-14)27-12-25-18/h1-10H,11-13H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole?
2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole has a molecular weight of 372.38 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)benzimidazole is sourced from PubChem (CID 1103562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).