2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole

C25H24N4O2 — CID 88949275

IUPAC2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
SMILESC=C/C(=C\C)c1nnc(-c2cccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)c2)o1
InChIInChI=1S/C25H24N4O2/c1-6-16(7-2)21-26-28-23(30-21)18-9-8-10-19(15-18)24-29-27-22(31-24)17-11-13-20(14-12-17)25(3,4)5/h6-15H,1H2,2-5H3/b16-7+
InChIKeyKGEYAAWZADOJHZ-FRKPEAEDSA-N
MW412.49 g/mol
LogP6.34
Rot. Bonds5

About 2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole

2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole (PubChem CID 88949275) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
PubChem CID88949275
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
SMILESC=C/C(=C\C)c1nnc(-c2cccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)c2)o1
InChIInChI=1S/C25H24N4O2/c1-6-16(7-2)21-26-28-23(30-21)18-9-8-10-19(15-18)24-29-27-22(31-24)17-11-13-20(14-12-17)25(3,4)5/h6-15H,1H2,2-5H3/b16-7+
InChIKeyKGEYAAWZADOJHZ-FRKPEAEDSA-N
XLogP6.34
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole (CID 88949275) is 2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole is C=C/C(=C\C)c1nnc(-c2cccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)c2)o1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?
The InChIKey is KGEYAAWZADOJHZ-FRKPEAEDSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-6-16(7-2)21-26-28-23(30-21)18-9-8-10-19(15-18)24-29-27-22(31-24)17-11-13-20(14-12-17)25(3,4)5/h6-15H,1H2,2-5H3/b16-7+.
What are the key properties of 2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole has a molecular weight of 412.49 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 88949275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).