5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C17H13F3N2O3 — CID 137462826

IUPAC5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)cc1O
InChIInChI=1S/C17H13F3N2O3/c1-9-2-3-10(7-15(9)23)12-5-4-11(6-13(12)17(18,19)20)14-8-25-16(24)22-21-14/h2-7,23H,8H2,1H3,(H,22,24)
InChIKeyZDCVSMUGZRLHIC-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.83
Rot. Bonds2

About 5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462826) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462826
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)cc1O
InChIInChI=1S/C17H13F3N2O3/c1-9-2-3-10(7-15(9)23)12-5-4-11(6-13(12)17(18,19)20)14-8-25-16(24)22-21-14/h2-7,23H,8H2,1H3,(H,22,24)
InChIKeyZDCVSMUGZRLHIC-UHFFFAOYSA-N
XLogP3.83
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one with MolForge

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Related Compounds

US11427553, Example 180
CID 137462667
US11427553, Example 37
CID 137462708
US11427553, Example 105
CID 137462735
US11427553, Example 106
CID 137462743
US11427553, Example 174
CID 137463122
US11427553, Example 175
CID 137463406
US11427553, Example 104
CID 137465159
US11427553, Example 278
CID 137463003
(6S)-5-[4-(4-methoxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463023
methyl N-[2-methyl-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate
CID 58308776
methyl N-[2-methyl-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate
CID 76755352
3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol
CID 137475175

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462826) is 5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Cc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)cc1O.
What is the InChIKey of 5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is ZDCVSMUGZRLHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c1-9-2-3-10(7-15(9)23)12-5-4-11(6-13(12)17(18,19)20)14-8-25-16(24)22-21-14/h2-7,23H,8H2,1H3,(H,22,24).
What are the key properties of 5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 350.30 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).