4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one

C22H11F6NO3 — CID 166464996

IUPAC4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one
SMILESO=C(c1c(O)c2ccc3ccccc3c2n(-c2ccc(C(F)(F)F)cc2)c1=O)C(F)(F)F
InChIInChI=1S/C22H11F6NO3/c23-21(24,25)12-6-8-13(9-7-12)29-17-14-4-2-1-3-11(14)5-10-15(17)18(30)16(20(29)32)19(31)22(26,27)28/h1-10,30H
InChIKeyWXVFROQNYZHJBO-UHFFFAOYSA-N
MW451.32 g/mol
LogP5.61
Rot. Bonds2

About 4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one

4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one (PubChem CID 166464996) has the molecular formula C22H11F6NO3 and a molecular weight of 451.32 g/mol. Its IUPAC name is 4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one
PubChem CID166464996
Molecular FormulaC22H11F6NO3
Molecular Weight451.32 g/mol
Exact Mass451.06
IUPAC Name4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one
SMILESO=C(c1c(O)c2ccc3ccccc3c2n(-c2ccc(C(F)(F)F)cc2)c1=O)C(F)(F)F
InChIInChI=1S/C22H11F6NO3/c23-21(24,25)12-6-8-13(9-7-12)29-17-14-4-2-1-3-11(14)5-10-15(17)18(30)16(20(29)32)19(31)22(26,27)28/h1-10,30H
InChIKeyWXVFROQNYZHJBO-UHFFFAOYSA-N
XLogP5.61
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one?
The IUPAC name of 4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one (CID 166464996) is 4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one.
What is the SMILES notation for 4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one?
The canonical SMILES for 4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one is O=C(c1c(O)c2ccc3ccccc3c2n(-c2ccc(C(F)(F)F)cc2)c1=O)C(F)(F)F.
What is the InChIKey of 4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one?
The InChIKey is WXVFROQNYZHJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F6NO3/c23-21(24,25)12-6-8-13(9-7-12)29-17-14-4-2-1-3-11(14)5-10-15(17)18(30)16(20(29)32)19(31)22(26,27)28/h1-10,30H.
What are the key properties of 4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one?
4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one has a molecular weight of 451.32 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one is sourced from PubChem (CID 166464996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).