methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate

C18H14F2N2O5 — CID 130277578

IUPACmethyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(OC)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C18H14F2N2O5/c1-24-16(23)10-6-7-13-12(8-10)21-17(25-2)22(13)9-11-4-3-5-14-15(11)27-18(19,20)26-14/h3-8H,9H2,1-2H3
InChIKeyXOLLAOAYELUZOA-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.20
Rot. Bonds4

About methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate

methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate (PubChem CID 130277578) has the molecular formula C18H14F2N2O5 and a molecular weight of 376.32 g/mol. Its IUPAC name is methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate
PubChem CID130277578
Molecular FormulaC18H14F2N2O5
Molecular Weight376.32 g/mol
Exact Mass376.09
IUPAC Namemethyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(OC)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C18H14F2N2O5/c1-24-16(23)10-6-7-13-12(8-10)21-17(25-2)22(13)9-11-4-3-5-14-15(11)27-18(19,20)26-14/h3-8H,9H2,1-2H3
InChIKeyXOLLAOAYELUZOA-UHFFFAOYSA-N
XLogP3.20
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate (CID 130277578) is methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(OC)n2Cc1cccc2c1OC(F)(F)O2.
What is the InChIKey of methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate?
The InChIKey is XOLLAOAYELUZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O5/c1-24-16(23)10-6-7-13-12(8-10)21-17(25-2)22(13)9-11-4-3-5-14-15(11)27-18(19,20)26-14/h3-8H,9H2,1-2H3.
What are the key properties of methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate?
methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate has a molecular weight of 376.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylate is sourced from PubChem (CID 130277578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).