[1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate

C25H21N3O3 — CID 67497548

IUPAC[1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate
SMILESCC(=O)OC(Cc1ccccc1)n1c(C)nc2cc(-c3nc4ccccc4o3)ccc21
InChIInChI=1S/C25H21N3O3/c1-16-26-21-15-19(25-27-20-10-6-7-11-23(20)31-25)12-13-22(21)28(16)24(30-17(2)29)14-18-8-4-3-5-9-18/h3-13,15,24H,14H2,1-2H3
InChIKeyVOCAPAWYZHWKTD-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.46
Rot. Bonds5

About [1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate

[1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate (PubChem CID 67497548) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is [1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate.

Molecular Properties

Compound Name[1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate
PubChem CID67497548
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name[1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate
SMILESCC(=O)OC(Cc1ccccc1)n1c(C)nc2cc(-c3nc4ccccc4o3)ccc21
InChIInChI=1S/C25H21N3O3/c1-16-26-21-15-19(25-27-20-10-6-7-11-23(20)31-25)12-13-22(21)28(16)24(30-17(2)29)14-18-8-4-3-5-9-18/h3-13,15,24H,14H2,1-2H3
InChIKeyVOCAPAWYZHWKTD-UHFFFAOYSA-N
XLogP5.46
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid
CID 67498083
1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol
CID 67497945
2-[1-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole
CID 67498092
2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole
CID 67498868
[6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate
CID 141280552
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
4-(1,3-benzoxazol-2-yl)-2-chlorobenzoyl chloride
CID 20556598
2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid
CID 4911910
acetic acid;2-(4-fluorophenyl)-1,3-benzoxazole;methane
CID 175273673
N-[2-[2-acetamido-5-(1,3-benzoxazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 10815304
2-[6-(1,3-benzoxazol-2-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-3-yl]-1,3-benzoxazole
CID 155366230
5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione
CID 2204236

Frequently Asked Questions

What is the IUPAC name of [1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate?
The IUPAC name of [1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate (CID 67497548) is [1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate.
What is the SMILES notation for [1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate?
The canonical SMILES for [1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate is CC(=O)OC(Cc1ccccc1)n1c(C)nc2cc(-c3nc4ccccc4o3)ccc21.
What is the InChIKey of [1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate?
The InChIKey is VOCAPAWYZHWKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-16-26-21-15-19(25-27-20-10-6-7-11-23(20)31-25)12-13-22(21)28(16)24(30-17(2)29)14-18-8-4-3-5-9-18/h3-13,15,24H,14H2,1-2H3.
What are the key properties of [1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate?
[1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate has a molecular weight of 411.46 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate is sourced from PubChem (CID 67497548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).