5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole

C23H17N3O4 — CID 53141190

IUPAC5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole
SMILESCOc1cccc(-c2nc(-c3ccc4oc(-c5ccccc5)nc4c3)no2)c1OC
InChIInChI=1S/C23H17N3O4/c1-27-19-10-6-9-16(20(19)28-2)23-25-21(26-30-23)15-11-12-18-17(13-15)24-22(29-18)14-7-4-3-5-8-14/h3-13H,1-2H3
InChIKeyNTZMIHSVBYIBBA-UHFFFAOYSA-N
MW399.41 g/mol
LogP5.23
Rot. Bonds5

About 5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole

5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole (PubChem CID 53141190) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole
PubChem CID53141190
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole
SMILESCOc1cccc(-c2nc(-c3ccc4oc(-c5ccccc5)nc4c3)no2)c1OC
InChIInChI=1S/C23H17N3O4/c1-27-19-10-6-9-16(20(19)28-2)23-25-21(26-30-23)15-11-12-18-17(13-15)24-22(29-18)14-7-4-3-5-8-14/h3-13H,1-2H3
InChIKeyNTZMIHSVBYIBBA-UHFFFAOYSA-N
XLogP5.23
TPSA83.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,3-dimethoxyphenyl)-5-phenyl-1,3-benzoxazole
CID 91684040
5-(2-methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2243275
2-[4-(2-methoxyphenyl)phenyl]-1,3-benzoxazol-5-ol
CID 118228942
3-(3,4-dimethoxyphenyl)-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 8895210
5-phenyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 4544688
5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylpyridin-2-one
CID 83274624
5-iodo-6-methoxy-2-phenyl-1,3-benzoxazole
CID 135041738
7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53065487
4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747339
5-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 102429088
5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole
CID 53141122
5-cyclopentyl-2-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095586

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole?
The IUPAC name of 5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole (CID 53141190) is 5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole?
The canonical SMILES for 5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole is COc1cccc(-c2nc(-c3ccc4oc(-c5ccccc5)nc4c3)no2)c1OC.
What is the InChIKey of 5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole?
The InChIKey is NTZMIHSVBYIBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c1-27-19-10-6-9-16(20(19)28-2)23-25-21(26-30-23)15-11-12-18-17(13-15)24-22(29-18)14-7-4-3-5-8-14/h3-13H,1-2H3.
What are the key properties of 5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole?
5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole has a molecular weight of 399.41 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 53141190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).