ethyl 2-[4-[5-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate

C22H18FN3O2 — CID 118559093

IUPACethyl 2-[4-[5-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cnc3cc(-c4cccnc4F)ccc32)cc1
InChIInChI=1S/C22H18FN3O2/c1-2-28-21(27)12-15-5-8-17(9-6-15)26-14-25-19-13-16(7-10-20(19)26)18-4-3-11-24-22(18)23/h3-11,13-14H,2,12H2,1H3
InChIKeyBXWQXXAYZZCICH-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.33
Rot. Bonds5

About ethyl 2-[4-[5-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate

ethyl 2-[4-[5-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate (PubChem CID 118559093) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is ethyl 2-[4-[5-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate
PubChem CID118559093
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Nameethyl 2-[4-[5-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cnc3cc(-c4cccnc4F)ccc32)cc1
InChIInChI=1S/C22H18FN3O2/c1-2-28-21(27)12-15-5-8-17(9-6-15)26-14-25-19-13-16(7-10-20(19)26)18-4-3-11-24-22(18)23/h3-11,13-14H,2,12H2,1H3
InChIKeyBXWQXXAYZZCICH-UHFFFAOYSA-N
XLogP4.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[5-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate (CID 118559093) is ethyl 2-[4-[5-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[5-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-n2cnc3cc(-c4cccnc4F)ccc32)cc1.
What is the InChIKey of ethyl 2-[4-[5-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate?
The InChIKey is BXWQXXAYZZCICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-2-28-21(27)12-15-5-8-17(9-6-15)26-14-25-19-13-16(7-10-20(19)26)18-4-3-11-24-22(18)23/h3-11,13-14H,2,12H2,1H3.
What are the key properties of ethyl 2-[4-[5-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate?
ethyl 2-[4-[5-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate has a molecular weight of 375.40 g/mol, XLogP of 4.33, 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-(2-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate is sourced from PubChem (CID 118559093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).