4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline

C28H22BrN3O3 — CID 102154766

IUPAC4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3nnc(-c4ccc(Br)cc4)o3)cc2)cc1
InChIInChI=1S/C28H22BrN3O3/c1-33-25-15-11-23(12-16-25)32(24-13-17-26(34-2)18-14-24)22-9-5-20(6-10-22)28-31-30-27(35-28)19-3-7-21(29)8-4-19/h3-18H,1-2H3
InChIKeyRPUNMCBSJGKATQ-UHFFFAOYSA-N
MW528.41 g/mol
LogP7.65
Rot. Bonds7

About 4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline

4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 102154766) has the molecular formula C28H22BrN3O3 and a molecular weight of 528.41 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline
PubChem CID102154766
Molecular FormulaC28H22BrN3O3
Molecular Weight528.41 g/mol
Exact Mass527.08
IUPAC Name4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3nnc(-c4ccc(Br)cc4)o3)cc2)cc1
InChIInChI=1S/C28H22BrN3O3/c1-33-25-15-11-23(12-16-25)32(24-13-17-26(34-2)18-14-24)22-9-5-20(6-10-22)28-31-30-27(35-28)19-3-7-21(29)8-4-19/h3-18H,1-2H3
InChIKeyRPUNMCBSJGKATQ-UHFFFAOYSA-N
XLogP7.65
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.41
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
The IUPAC name of 4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline (CID 102154766) is 4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline.
What is the SMILES notation for 4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
The canonical SMILES for 4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3nnc(-c4ccc(Br)cc4)o3)cc2)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is RPUNMCBSJGKATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN3O3/c1-33-25-15-11-23(12-16-25)32(24-13-17-26(34-2)18-14-24)22-9-5-20(6-10-22)28-31-30-27(35-28)19-3-7-21(29)8-4-19/h3-18H,1-2H3.
What are the key properties of 4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 528.41 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 102154766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).