3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione

C26H19F3N4O3 — CID 53043413

IUPAC3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESCCc1ccc(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)c2=O)cc1
InChIInChI=1S/C26H19F3N4O3/c1-2-16-10-12-19(13-11-16)33-24(34)20-8-3-4-9-21(20)32(25(33)35)15-22-30-23(31-36-22)17-6-5-7-18(14-17)26(27,28)29/h3-14H,2,15H2,1H3
InChIKeyOMZKZIGPJWOXFW-UHFFFAOYSA-N
MW492.46 g/mol
LogP4.83
Rot. Bonds5

About 3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione

3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (PubChem CID 53043413) has the molecular formula C26H19F3N4O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
PubChem CID53043413
Molecular FormulaC26H19F3N4O3
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESCCc1ccc(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)c2=O)cc1
InChIInChI=1S/C26H19F3N4O3/c1-2-16-10-12-19(13-11-16)33-24(34)20-8-3-4-9-21(20)32(25(33)35)15-22-30-23(31-36-22)17-6-5-7-18(14-17)26(27,28)29/h3-14H,2,15H2,1H3
InChIKeyOMZKZIGPJWOXFW-UHFFFAOYSA-N
XLogP4.83
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The IUPAC name of 3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (CID 53043413) is 3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is CCc1ccc(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)c2=O)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The InChIKey is OMZKZIGPJWOXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O3/c1-2-16-10-12-19(13-11-16)33-24(34)20-8-3-4-9-21(20)32(25(33)35)15-22-30-23(31-36-22)17-6-5-7-18(14-17)26(27,28)29/h3-14H,2,15H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione has a molecular weight of 492.46 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 53043413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).