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

C17H11ClF2N2O4 — CID 130277512

IUPACmethyl 2-chloro-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cl)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C17H11ClF2N2O4/c1-24-15(23)9-5-6-12-11(7-9)21-16(18)22(12)8-10-3-2-4-13-14(10)26-17(19,20)25-13/h2-7H,8H2,1H3
InChIKeyDNYRNVQVVAXREF-UHFFFAOYSA-N
MW380.73 g/mol
LogP3.85
Rot. Bonds3

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

methyl 2-chloro-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate (PubChem CID 130277512) has the molecular formula C17H11ClF2N2O4 and a molecular weight of 380.73 g/mol. Its IUPAC name is methyl 2-chloro-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate
PubChem CID130277512
Molecular FormulaC17H11ClF2N2O4
Molecular Weight380.73 g/mol
Exact Mass380.04
IUPAC Namemethyl 2-chloro-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cl)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C17H11ClF2N2O4/c1-24-15(23)9-5-6-12-11(7-9)21-16(18)22(12)8-10-3-2-4-13-14(10)26-17(19,20)25-13/h2-7H,8H2,1H3
InChIKeyDNYRNVQVVAXREF-UHFFFAOYSA-N
XLogP3.85
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.73
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-chloro-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate (CID 130277512) is methyl 2-chloro-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-chloro-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-chloro-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Cl)n2Cc1cccc2c1OC(F)(F)O2.
What is the InChIKey of methyl 2-chloro-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate?
The InChIKey is DNYRNVQVVAXREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N2O4/c1-24-15(23)9-5-6-12-11(7-9)21-16(18)22(12)8-10-3-2-4-13-14(10)26-17(19,20)25-13/h2-7H,8H2,1H3.
What are the key properties of methyl 2-chloro-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate?
methyl 2-chloro-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate has a molecular weight of 380.73 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 130277512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).