4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol

C27H21N3O2 — CID 137028418

IUPAC4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1ccc(-c2nc(-c3ccc(N(Cc4ccccc4)c4ccccc4)cc3)no2)cc1
InChIInChI=1S/C27H21N3O2/c31-25-17-13-22(14-18-25)27-28-26(29-32-27)21-11-15-24(16-12-21)30(23-9-5-2-6-10-23)19-20-7-3-1-4-8-20/h1-18,31H,19H2
InChIKeyQIEXFCOPRJZBMS-UHFFFAOYSA-N
MW419.48 g/mol
LogP6.45
Rot. Bonds6

About 4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol

4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 137028418) has the molecular formula C27H21N3O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol
PubChem CID137028418
Molecular FormulaC27H21N3O2
Molecular Weight419.48 g/mol
Exact Mass419.16
IUPAC Name4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1ccc(-c2nc(-c3ccc(N(Cc4ccccc4)c4ccccc4)cc3)no2)cc1
InChIInChI=1S/C27H21N3O2/c31-25-17-13-22(14-18-25)27-28-26(29-32-27)21-11-15-24(16-12-21)30(23-9-5-2-6-10-23)19-20-7-3-1-4-8-20/h1-18,31H,19H2
InChIKeyQIEXFCOPRJZBMS-UHFFFAOYSA-N
XLogP6.45
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol (CID 137028418) is 4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol is Oc1ccc(-c2nc(-c3ccc(N(Cc4ccccc4)c4ccccc4)cc3)no2)cc1.
What is the InChIKey of 4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is QIEXFCOPRJZBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2/c31-25-17-13-22(14-18-25)27-28-26(29-32-27)21-11-15-24(16-12-21)30(23-9-5-2-6-10-23)19-20-7-3-1-4-8-20/h1-18,31H,19H2.
What are the key properties of 4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol?
4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 419.48 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(N-benzylanilino)phenyl]-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 137028418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).