4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol

C46H32F6N4O4 — CID 87122308

IUPAC4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(C=O)cc3)no2)cc1C(F)(F)F.Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CO)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C23H17F3N2O2.C23H15F3N2O2/c2*1-14-4-2-3-5-18(14)19-11-10-17(12-20(19)23(24,25)26)22-27-21(28-30-22)16-8-6-15(13-29)7-9-16/h2-12,29H,13H2,1H3;2-13H,1H3
InChIKeyQYIZOKSEKJAYSH-UHFFFAOYSA-N
MW818.77 g/mol
LogP12.10
Rot. Bonds8

About 4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol

4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol (PubChem CID 87122308) has the molecular formula C46H32F6N4O4 and a molecular weight of 818.77 g/mol. Its IUPAC name is 4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol.

Molecular Properties

Compound Name4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
PubChem CID87122308
Molecular FormulaC46H32F6N4O4
Molecular Weight818.77 g/mol
Exact Mass818.23
IUPAC Name4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(C=O)cc3)no2)cc1C(F)(F)F.Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CO)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C23H17F3N2O2.C23H15F3N2O2/c2*1-14-4-2-3-5-18(14)19-11-10-17(12-20(19)23(24,25)26)22-27-21(28-30-22)16-8-6-15(13-29)7-9-16/h2-12,29H,13H2,1H3;2-13H,1H3
InChIKeyQYIZOKSEKJAYSH-UHFFFAOYSA-N
XLogP12.10
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.77
LogP ≤ 512.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol with MolForge

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Related Compounds

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CID 137644547
CID 25110273
CID 25110273
CID 137385171
CID 137385171
CID 46932844
CID 46932844
CID 635647
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CID 154584945
CID 154584945
CID 594996
CID 594996
CID 594997
CID 594997

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol?
The IUPAC name of 4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol (CID 87122308) is 4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol.
What is the SMILES notation for 4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol?
The canonical SMILES for 4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol is Cc1ccccc1-c1ccc(-c2nc(-c3ccc(C=O)cc3)no2)cc1C(F)(F)F.Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CO)cc3)no2)cc1C(F)(F)F.
What is the InChIKey of 4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol?
The InChIKey is QYIZOKSEKJAYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2.C23H15F3N2O2/c2*1-14-4-2-3-5-18(14)19-11-10-17(12-20(19)23(24,25)26)22-27-21(28-30-22)16-8-6-15(13-29)7-9-16/h2-12,29H,13H2,1H3;2-13H,1H3.
What are the key properties of 4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol?
4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol has a molecular weight of 818.77 g/mol, XLogP of 12.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol is sourced from PubChem (CID 87122308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).