2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole

C21H14FN3O — CID 67498174

IUPAC2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole
SMILESCc1nc2cc(-c3nc4ccccc4o3)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C21H14FN3O/c1-13-23-18-12-14(21-24-17-4-2-3-5-20(17)26-21)6-11-19(18)25(13)16-9-7-15(22)8-10-16/h2-12H,1H3
InChIKeyGEIOQTTYBWCGOL-UHFFFAOYSA-N
MW343.36 g/mol
LogP5.28
Rot. Bonds2

About 2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole

2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 67498174) has the molecular formula C21H14FN3O and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole
PubChem CID67498174
Molecular FormulaC21H14FN3O
Molecular Weight343.36 g/mol
Exact Mass343.11
IUPAC Name2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole
SMILESCc1nc2cc(-c3nc4ccccc4o3)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C21H14FN3O/c1-13-23-18-12-14(21-24-17-4-2-3-5-20(17)26-21)6-11-19(18)25(13)16-9-7-15(22)8-10-16/h2-12H,1H3
InChIKeyGEIOQTTYBWCGOL-UHFFFAOYSA-N
XLogP5.28
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.36
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole (CID 67498174) is 2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole is Cc1nc2cc(-c3nc4ccccc4o3)ccc2n1-c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole?
The InChIKey is GEIOQTTYBWCGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O/c1-13-23-18-12-14(21-24-17-4-2-3-5-20(17)26-21)6-11-19(18)25(13)16-9-7-15(22)8-10-16/h2-12H,1H3.
What are the key properties of 2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole?
2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 343.36 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 67498174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).