2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole

C31H31N3O2 — CID 66603361

IUPAC2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole
SMILESCC(C)Cc1ccc(-c2cnc(-c3cccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)o2)cc1
InChIInChI=1S/C31H31N3O2/c1-20(2)17-21-9-11-22(12-10-21)27-19-32-28(35-27)24-7-6-8-25(18-24)30-34-33-29(36-30)23-13-15-26(16-14-23)31(3,4)5/h6-16,18-20H,17H2,1-5H3
InChIKeyYSFXLWPEZDFIKS-UHFFFAOYSA-N
MW477.61 g/mol
LogP8.22
Rot. Bonds6

About 2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole

2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole (PubChem CID 66603361) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole
PubChem CID66603361
Molecular FormulaC31H31N3O2
Molecular Weight477.61 g/mol
Exact Mass477.24
IUPAC Name2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole
SMILESCC(C)Cc1ccc(-c2cnc(-c3cccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)o2)cc1
InChIInChI=1S/C31H31N3O2/c1-20(2)17-21-9-11-22(12-10-21)27-19-32-28(35-27)24-7-6-8-25(18-24)30-34-33-29(36-30)23-13-15-26(16-14-23)31(3,4)5/h6-16,18-20H,17H2,1-5H3
InChIKeyYSFXLWPEZDFIKS-UHFFFAOYSA-N
XLogP8.22
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 24830124
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CID 70695082
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CID 24961874
2-[4-[2-(4-Methylpiperazin-1-yl)ethyl]phenyl]-5-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
CID 70684574
N-[[4-[5-[3-[2-[4-[[di(propan-2-yl)amino]methyl]phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazol-2-yl]phenyl]methyl]-N-propan-2-ylpropan-2-amine
CID 70686724

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole (CID 66603361) is 2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole is CC(C)Cc1ccc(-c2cnc(-c3cccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole?
The InChIKey is YSFXLWPEZDFIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-20(2)17-21-9-11-22(12-10-21)27-19-32-28(35-27)24-7-6-8-25(18-24)30-34-33-29(36-30)23-13-15-26(16-14-23)31(3,4)5/h6-16,18-20H,17H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole has a molecular weight of 477.61 g/mol, XLogP of 8.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 66603361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).