2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole

C18H13N3O2 — CID 53141061

IUPAC2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
SMILESCc1nc2cc(-c3noc(/C=C/c4ccccc4)n3)ccc2o1
InChIInChI=1S/C18H13N3O2/c1-12-19-15-11-14(8-9-16(15)22-12)18-20-17(23-21-18)10-7-13-5-3-2-4-6-13/h2-11H,1H3/b10-7+
InChIKeyIDMFXWRHEQUEMX-JXMROGBWSA-N
MW303.32 g/mol
LogP4.36
Rot. Bonds3

About 2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole

2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole (PubChem CID 53141061) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
PubChem CID53141061
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
SMILESCc1nc2cc(-c3noc(/C=C/c4ccccc4)n3)ccc2o1
InChIInChI=1S/C18H13N3O2/c1-12-19-15-11-14(8-9-16(15)22-12)18-20-17(23-21-18)10-7-13-5-3-2-4-6-13/h2-11H,1H3/b10-7+
InChIKeyIDMFXWRHEQUEMX-JXMROGBWSA-N
XLogP4.36
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole (CID 53141061) is 2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole is Cc1nc2cc(-c3noc(/C=C/c4ccccc4)n3)ccc2o1.
What is the InChIKey of 2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The InChIKey is IDMFXWRHEQUEMX-JXMROGBWSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-12-19-15-11-14(8-9-16(15)22-12)18-20-17(23-21-18)10-7-13-5-3-2-4-6-13/h2-11H,1H3/b10-7+.
What are the key properties of 2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole has a molecular weight of 303.32 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 53141061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).