ethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate

C22H19N3O2 — CID 118559113

IUPACethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cnc3cc(-c4ccncc4)ccc32)cc1
InChIInChI=1S/C22H19N3O2/c1-2-27-22(26)13-16-3-6-19(7-4-16)25-15-24-20-14-18(5-8-21(20)25)17-9-11-23-12-10-17/h3-12,14-15H,2,13H2,1H3
InChIKeyUVRRQPKGOKKZSA-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.19
Rot. Bonds5

About ethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate

ethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate (PubChem CID 118559113) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate
PubChem CID118559113
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Nameethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cnc3cc(-c4ccncc4)ccc32)cc1
InChIInChI=1S/C22H19N3O2/c1-2-27-22(26)13-16-3-6-19(7-4-16)25-15-24-20-14-18(5-8-21(20)25)17-9-11-23-12-10-17/h3-12,14-15H,2,13H2,1H3
InChIKeyUVRRQPKGOKKZSA-UHFFFAOYSA-N
XLogP4.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate (CID 118559113) is ethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate is CCOC(=O)Cc1ccc(-n2cnc3cc(-c4ccncc4)ccc32)cc1.
What is the InChIKey of ethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate?
The InChIKey is UVRRQPKGOKKZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-2-27-22(26)13-16-3-6-19(7-4-16)25-15-24-20-14-18(5-8-21(20)25)17-9-11-23-12-10-17/h3-12,14-15H,2,13H2,1H3.
What are the key properties of ethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate?
ethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate has a molecular weight of 357.41 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate is sourced from PubChem (CID 118559113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).