1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one

C28H19F3N2O4 — CID 139235178

IUPAC1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one
SMILESCOc1ccccc1-c1cc(Cn2c(=O)c(C(=O)C(F)(F)F)c(-c3ccccc3)c3ccccc32)on1
InChIInChI=1S/C28H19F3N2O4/c1-36-23-14-8-6-11-19(23)21-15-18(37-32-21)16-33-22-13-7-5-12-20(22)24(17-9-3-2-4-10-17)25(27(33)35)26(34)28(29,30)31/h2-15H,16H2,1H3
InChIKeyLCQFKXCJUVOVTA-UHFFFAOYSA-N
MW504.46 g/mol
LogP6.13
Rot. Bonds6

About 1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one

1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one (PubChem CID 139235178) has the molecular formula C28H19F3N2O4 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one.

Molecular Properties

Compound Name1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one
PubChem CID139235178
Molecular FormulaC28H19F3N2O4
Molecular Weight504.46 g/mol
Exact Mass504.13
IUPAC Name1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one
SMILESCOc1ccccc1-c1cc(Cn2c(=O)c(C(=O)C(F)(F)F)c(-c3ccccc3)c3ccccc32)on1
InChIInChI=1S/C28H19F3N2O4/c1-36-23-14-8-6-11-19(23)21-15-18(37-32-21)16-33-22-13-7-5-12-20(22)24(17-9-3-2-4-10-17)25(27(33)35)26(34)28(29,30)31/h2-15H,16H2,1H3
InChIKeyLCQFKXCJUVOVTA-UHFFFAOYSA-N
XLogP6.13
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one?
The IUPAC name of 1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one (CID 139235178) is 1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one.
What is the SMILES notation for 1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one?
The canonical SMILES for 1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one is COc1ccccc1-c1cc(Cn2c(=O)c(C(=O)C(F)(F)F)c(-c3ccccc3)c3ccccc32)on1.
What is the InChIKey of 1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one?
The InChIKey is LCQFKXCJUVOVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O4/c1-36-23-14-8-6-11-19(23)21-15-18(37-32-21)16-33-22-13-7-5-12-20(22)24(17-9-3-2-4-10-17)25(27(33)35)26(34)28(29,30)31/h2-15H,16H2,1H3.
What are the key properties of 1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one?
1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one has a molecular weight of 504.46 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one is sourced from PubChem (CID 139235178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).