pyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate

C26H19N3O2 — CID 22741872

IUPACpyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate
SMILESO=C(OCc1cccnc1)c1cccc(-n2cnc3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C26H19N3O2/c30-26(31-17-19-6-5-13-27-16-19)22-9-4-10-23(14-22)29-18-28-24-15-21(11-12-25(24)29)20-7-2-1-3-8-20/h1-16,18H,17H2
InChIKeyCTWYNYJKZOPVGQ-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.44
Rot. Bonds5

About pyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate

pyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate (PubChem CID 22741872) has the molecular formula C26H19N3O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate
PubChem CID22741872
Molecular FormulaC26H19N3O2
Molecular Weight405.46 g/mol
Exact Mass405.15
IUPAC Namepyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate
SMILESO=C(OCc1cccnc1)c1cccc(-n2cnc3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C26H19N3O2/c30-26(31-17-19-6-5-13-27-16-19)22-9-4-10-23(14-22)29-18-28-24-15-21(11-12-25(24)29)20-7-2-1-3-8-20/h1-16,18H,17H2
InChIKeyCTWYNYJKZOPVGQ-UHFFFAOYSA-N
XLogP5.44
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate?
The IUPAC name of pyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate (CID 22741872) is pyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate.
What is the SMILES notation for pyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate?
The canonical SMILES for pyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate is O=C(OCc1cccnc1)c1cccc(-n2cnc3cc(-c4ccccc4)ccc32)c1.
What is the InChIKey of pyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate?
The InChIKey is CTWYNYJKZOPVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O2/c30-26(31-17-19-6-5-13-27-16-19)22-9-4-10-23(14-22)29-18-28-24-15-21(11-12-25(24)29)20-7-2-1-3-8-20/h1-16,18H,17H2.
What are the key properties of pyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate?
pyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate has a molecular weight of 405.46 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate is sourced from PubChem (CID 22741872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).