3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole

C18H15N3O — CID 14575048

IUPAC3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole
SMILESc1ccc(CC(c2noc3ccccc23)n2ccnc2)cc1
InChIInChI=1S/C18H15N3O/c1-2-6-14(7-3-1)12-16(21-11-10-19-13-21)18-15-8-4-5-9-17(15)22-20-18/h1-11,13,16H,12H2
InChIKeyGTWWUSBPVQNPLN-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.86
Rot. Bonds4

About 3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole

3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole (PubChem CID 14575048) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole
PubChem CID14575048
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole
SMILESc1ccc(CC(c2noc3ccccc23)n2ccnc2)cc1
InChIInChI=1S/C18H15N3O/c1-2-6-14(7-3-1)12-16(21-11-10-19-13-21)18-15-8-4-5-9-17(15)22-20-18/h1-11,13,16H,12H2
InChIKeyGTWWUSBPVQNPLN-UHFFFAOYSA-N
XLogP3.86
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole?
The IUPAC name of 3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole (CID 14575048) is 3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole.
What is the SMILES notation for 3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole?
The canonical SMILES for 3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole is c1ccc(CC(c2noc3ccccc23)n2ccnc2)cc1.
What is the InChIKey of 3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole?
The InChIKey is GTWWUSBPVQNPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-2-6-14(7-3-1)12-16(21-11-10-19-13-21)18-15-8-4-5-9-17(15)22-20-18/h1-11,13,16H,12H2.
What are the key properties of 3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole?
3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole has a molecular weight of 289.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-imidazol-1-yl-2-phenylethyl)-1,2-benzoxazole is sourced from PubChem (CID 14575048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).