[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone

C32H30N4O4 — CID 141225959

IUPAC[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone
SMILESCC(C)(C)c1ccc(-c2nnc(C(=O)c3cccc(C(=O)c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)o2)cc1
InChIInChI=1S/C32H30N4O4/c1-31(2,3)23-14-10-19(11-15-23)27-33-35-29(39-27)25(37)21-8-7-9-22(18-21)26(38)30-36-34-28(40-30)20-12-16-24(17-13-20)32(4,5)6/h7-18H,1-6H3
InChIKeyIVGYTSJXQUDCRB-UHFFFAOYSA-N
MW534.62 g/mol
LogP6.84
Rot. Bonds6

About [3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone

[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone (PubChem CID 141225959) has the molecular formula C32H30N4O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is [3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone.

Molecular Properties

Compound Name[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone
PubChem CID141225959
Molecular FormulaC32H30N4O4
Molecular Weight534.62 g/mol
Exact Mass534.23
IUPAC Name[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone
SMILESCC(C)(C)c1ccc(-c2nnc(C(=O)c3cccc(C(=O)c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)o2)cc1
InChIInChI=1S/C32H30N4O4/c1-31(2,3)23-14-10-19(11-15-23)27-33-35-29(39-27)25(37)21-8-7-9-22(18-21)26(38)30-36-34-28(40-30)20-12-16-24(17-13-20)32(4,5)6/h7-18H,1-6H3
InChIKeyIVGYTSJXQUDCRB-UHFFFAOYSA-N
XLogP6.84
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide
CID 17171702
2-(4-tert-butylphenyl)-5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 88993116
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
N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methoxybenzamide
CID 5297582
2-(4-tert-butylphenyl)-5-[4-(3-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 58003971
methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 177007637
2-(4-tert-butylphenyl)-5-[4-(2-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 142929751
2-(4-tert-butylphenyl)-5-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-iodophenyl]-1,3,4-oxadiazole
CID 11767205
2-chloro-5-[5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 3638466
4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline
CID 102504984
[4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate
CID 58104897
[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate
CID 174608636

Frequently Asked Questions

What is the IUPAC name of [3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone?
The IUPAC name of [3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone (CID 141225959) is [3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone.
What is the SMILES notation for [3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone?
The canonical SMILES for [3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone is CC(C)(C)c1ccc(-c2nnc(C(=O)c3cccc(C(=O)c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)o2)cc1.
What is the InChIKey of [3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone?
The InChIKey is IVGYTSJXQUDCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4/c1-31(2,3)23-14-10-19(11-15-23)27-33-35-29(39-27)25(37)21-8-7-9-22(18-21)26(38)30-36-34-28(40-30)20-12-16-24(17-13-20)32(4,5)6/h7-18H,1-6H3.
What are the key properties of [3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone?
[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone has a molecular weight of 534.62 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-carbonyl]phenyl]-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methanone is sourced from PubChem (CID 141225959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).