ethyl 2-[4-[5-(6-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate

C22H18FN3O2 — CID 118559060

IUPACethyl 2-[4-[5-(6-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cnc3cc(-c4ccc(F)nc4)ccc32)cc1
InChIInChI=1S/C22H18FN3O2/c1-2-28-22(27)11-15-3-7-18(8-4-15)26-14-25-19-12-16(5-9-20(19)26)17-6-10-21(23)24-13-17/h3-10,12-14H,2,11H2,1H3
InChIKeyKPXSRALRMWGJLL-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.33
Rot. Bonds5

About ethyl 2-[4-[5-(6-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate

ethyl 2-[4-[5-(6-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate (PubChem CID 118559060) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is ethyl 2-[4-[5-(6-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-(6-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate
PubChem CID118559060
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Nameethyl 2-[4-[5-(6-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cnc3cc(-c4ccc(F)nc4)ccc32)cc1
InChIInChI=1S/C22H18FN3O2/c1-2-28-22(27)11-15-3-7-18(8-4-15)26-14-25-19-12-16(5-9-20(19)26)17-6-10-21(23)24-13-17/h3-10,12-14H,2,11H2,1H3
InChIKeyKPXSRALRMWGJLL-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-(6-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[5-(6-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate (CID 118559060) is ethyl 2-[4-[5-(6-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-(6-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[5-(6-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-n2cnc3cc(-c4ccc(F)nc4)ccc32)cc1.
What is the InChIKey of ethyl 2-[4-[5-(6-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate?
The InChIKey is KPXSRALRMWGJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-2-28-22(27)11-15-3-7-18(8-4-15)26-14-25-19-12-16(5-9-20(19)26)17-6-10-21(23)24-13-17/h3-10,12-14H,2,11H2,1H3.
What are the key properties of ethyl 2-[4-[5-(6-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate?
ethyl 2-[4-[5-(6-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-(6-fluoro-3-pyridinyl)benzimidazol-1-yl]phenyl]acetate is sourced from PubChem (CID 118559060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).