3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol

C41H35IN4O3 — CID 147669816

IUPAC3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4cc(O)cc(-c5ccc(-c6nnc(-c7ccc(C(C)(C)I)cc7)o6)cc5)c4)cc3)o2)cc1
InChIInChI=1S/C41H35IN4O3/c1-40(2,3)33-18-14-29(15-19-33)38-45-43-36(48-38)27-10-6-25(7-11-27)31-22-32(24-35(47)23-31)26-8-12-28(13-9-26)37-44-46-39(49-37)30-16-20-34(21-17-30)41(4,5)42/h6-24,47H,1-5H3
InChIKeyGMZYKYKGVDYJDB-UHFFFAOYSA-N
MW758.66 g/mol
LogP11.13
Rot. Bonds7

About 3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol

3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol (PubChem CID 147669816) has the molecular formula C41H35IN4O3 and a molecular weight of 758.66 g/mol. Its IUPAC name is 3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol.

Molecular Properties

Compound Name3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol
PubChem CID147669816
Molecular FormulaC41H35IN4O3
Molecular Weight758.66 g/mol
Exact Mass758.18
IUPAC Name3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4cc(O)cc(-c5ccc(-c6nnc(-c7ccc(C(C)(C)I)cc7)o6)cc5)c4)cc3)o2)cc1
InChIInChI=1S/C41H35IN4O3/c1-40(2,3)33-18-14-29(15-19-33)38-45-43-36(48-38)27-10-6-25(7-11-27)31-22-32(24-35(47)23-31)26-8-12-28(13-9-26)37-44-46-39(49-37)30-16-20-34(21-17-30)41(4,5)42/h6-24,47H,1-5H3
InChIKeyGMZYKYKGVDYJDB-UHFFFAOYSA-N
XLogP11.13
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.66
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol?
The IUPAC name of 3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol (CID 147669816) is 3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol.
What is the SMILES notation for 3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol?
The canonical SMILES for 3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4cc(O)cc(-c5ccc(-c6nnc(-c7ccc(C(C)(C)I)cc7)o6)cc5)c4)cc3)o2)cc1.
What is the InChIKey of 3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol?
The InChIKey is GMZYKYKGVDYJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35IN4O3/c1-40(2,3)33-18-14-29(15-19-33)38-45-43-36(48-38)27-10-6-25(7-11-27)31-22-32(24-35(47)23-31)26-8-12-28(13-9-26)37-44-46-39(49-37)30-16-20-34(21-17-30)41(4,5)42/h6-24,47H,1-5H3.
What are the key properties of 3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol?
3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol has a molecular weight of 758.66 g/mol, XLogP of 11.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol is sourced from PubChem (CID 147669816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).