5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole

C16H12Cl2N2O3 — CID 44589930

IUPAC5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole
SMILESCc1cc2[nH]c(COc3cc4c(cc3Cl)OCO4)nc2cc1Cl
InChIInChI=1S/C16H12Cl2N2O3/c1-8-2-11-12(3-9(8)17)20-16(19-11)6-21-13-5-15-14(4-10(13)18)22-7-23-15/h2-5H,6-7H2,1H3,(H,19,20)
InChIKeyBKPOQXHTDNXEKD-UHFFFAOYSA-N
MW351.19 g/mol
LogP4.49
Rot. Bonds3

About 5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole

5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole (PubChem CID 44589930) has the molecular formula C16H12Cl2N2O3 and a molecular weight of 351.19 g/mol. Its IUPAC name is 5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole
PubChem CID44589930
Molecular FormulaC16H12Cl2N2O3
Molecular Weight351.19 g/mol
Exact Mass350.02
IUPAC Name5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole
SMILESCc1cc2[nH]c(COc3cc4c(cc3Cl)OCO4)nc2cc1Cl
InChIInChI=1S/C16H12Cl2N2O3/c1-8-2-11-12(3-9(8)17)20-16(19-11)6-21-13-5-15-14(4-10(13)18)22-7-23-15/h2-5H,6-7H2,1H3,(H,19,20)
InChIKeyBKPOQXHTDNXEKD-UHFFFAOYSA-N
XLogP4.49
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole?
The IUPAC name of 5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole (CID 44589930) is 5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole is Cc1cc2[nH]c(COc3cc4c(cc3Cl)OCO4)nc2cc1Cl.
What is the InChIKey of 5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole?
The InChIKey is BKPOQXHTDNXEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3/c1-8-2-11-12(3-9(8)17)20-16(19-11)6-21-13-5-15-14(4-10(13)18)22-7-23-15/h2-5H,6-7H2,1H3,(H,19,20).
What are the key properties of 5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole?
5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole has a molecular weight of 351.19 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 44589930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).