2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole

C22H17N3O — CID 54383460

IUPAC2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole
SMILESCc1nc2c(-c3nc4c(C)cccc4[nH]3)c(-c3ccccc3)ccc2o1
InChIInChI=1S/C22H17N3O/c1-13-7-6-10-17-20(13)25-22(24-17)19-16(15-8-4-3-5-9-15)11-12-18-21(19)23-14(2)26-18/h3-12H,1-2H3,(H,24,25)
InChIKeyVBOQNZMSHBYPRJ-UHFFFAOYSA-N
MW339.40 g/mol
LogP5.65
Rot. Bonds2

About 2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole

2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole (PubChem CID 54383460) has the molecular formula C22H17N3O and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole
PubChem CID54383460
Molecular FormulaC22H17N3O
Molecular Weight339.40 g/mol
Exact Mass339.14
IUPAC Name2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole
SMILESCc1nc2c(-c3nc4c(C)cccc4[nH]3)c(-c3ccccc3)ccc2o1
InChIInChI=1S/C22H17N3O/c1-13-7-6-10-17-20(13)25-22(24-17)19-16(15-8-4-3-5-9-15)11-12-18-21(19)23-14(2)26-18/h3-12H,1-2H3,(H,24,25)
InChIKeyVBOQNZMSHBYPRJ-UHFFFAOYSA-N
XLogP5.65
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.40
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole?
The IUPAC name of 2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole (CID 54383460) is 2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole?
The canonical SMILES for 2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole is Cc1nc2c(-c3nc4c(C)cccc4[nH]3)c(-c3ccccc3)ccc2o1.
What is the InChIKey of 2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole?
The InChIKey is VBOQNZMSHBYPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O/c1-13-7-6-10-17-20(13)25-22(24-17)19-16(15-8-4-3-5-9-15)11-12-18-21(19)23-14(2)26-18/h3-12H,1-2H3,(H,24,25).
What are the key properties of 2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole?
2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole has a molecular weight of 339.40 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methyl-1H-benzimidazol-2-yl)-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 54383460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).