4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C28H25N3O — CID 86282010

IUPAC4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(-c2ccccc2Cc2ccccc2)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C28H25N3O/c1-17-26(18(2)32-31-17)22-15-24(27-25(16-22)29-28(30-27)20-12-13-20)23-11-7-6-10-21(23)14-19-8-4-3-5-9-19/h3-11,15-16,20H,12-14H2,1-2H3,(H,29,30)
InChIKeyBAWWORRRKHIUQB-UHFFFAOYSA-N
MW419.53 g/mol
LogP6.97
Rot. Bonds5

About 4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 86282010) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID86282010
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC Name4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(-c2ccccc2Cc2ccccc2)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C28H25N3O/c1-17-26(18(2)32-31-17)22-15-24(27-25(16-22)29-28(30-27)20-12-13-20)23-11-7-6-10-21(23)14-19-8-4-3-5-9-19/h3-11,15-16,20H,12-14H2,1-2H3,(H,29,30)
InChIKeyBAWWORRRKHIUQB-UHFFFAOYSA-N
XLogP6.97
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 86282010) is 4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cc(-c2ccccc2Cc2ccccc2)c2nc(C3CC3)[nH]c2c1.
What is the InChIKey of 4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is BAWWORRRKHIUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O/c1-17-26(18(2)32-31-17)22-15-24(27-25(16-22)29-28(30-27)20-12-13-20)23-11-7-6-10-21(23)14-19-8-4-3-5-9-19/h3-11,15-16,20H,12-14H2,1-2H3,(H,29,30).
What are the key properties of 4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 419.53 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 86282010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).