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

C17H12F2N2O5 — CID 130277915

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylic acid
SMILESCOc1nc2cc(C(=O)O)ccc2n1Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C17H12F2N2O5/c1-24-16-20-11-7-9(15(22)23)5-6-12(11)21(16)8-10-3-2-4-13-14(10)26-17(18,19)25-13/h2-7H,8H2,1H3,(H,22,23)
InChIKeyQSYBEXPTHOQRMU-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.11
Rot. Bonds4

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylic acid (PubChem CID 130277915) has the molecular formula C17H12F2N2O5 and a molecular weight of 362.29 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylic acid
PubChem CID130277915
Molecular FormulaC17H12F2N2O5
Molecular Weight362.29 g/mol
Exact Mass362.07
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylic acid
SMILESCOc1nc2cc(C(=O)O)ccc2n1Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C17H12F2N2O5/c1-24-16-20-11-7-9(15(22)23)5-6-12(11)21(16)8-10-3-2-4-13-14(10)26-17(18,19)25-13/h2-7H,8H2,1H3,(H,22,23)
InChIKeyQSYBEXPTHOQRMU-UHFFFAOYSA-N
XLogP3.11
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylic acid (CID 130277915) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylic acid is COc1nc2cc(C(=O)O)ccc2n1Cc1cccc2c1OC(F)(F)O2.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylic acid?
The InChIKey is QSYBEXPTHOQRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O5/c1-24-16-20-11-7-9(15(22)23)5-6-12(11)21(16)8-10-3-2-4-13-14(10)26-17(18,19)25-13/h2-7H,8H2,1H3,(H,22,23).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylic acid?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylic acid has a molecular weight of 362.29 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxybenzimidazole-5-carboxylic acid is sourced from PubChem (CID 130277915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).