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

C21H12F3NO3 — CID 166465000

IUPAC4-hydroxy-1-phenyl-3-(2,2,2-trifluoroacetyl)benzo[h]quinolin-2-one
SMILESO=C(c1c(O)c2ccc3ccccc3c2n(-c2ccccc2)c1=O)C(F)(F)F
InChIInChI=1S/C21H12F3NO3/c22-21(23,24)19(27)16-18(26)15-11-10-12-6-4-5-9-14(12)17(15)25(20(16)28)13-7-2-1-3-8-13/h1-11,26H
InChIKeyGSPQUHQFSHWVRT-UHFFFAOYSA-N
MW383.33 g/mol
LogP4.59
Rot. Bonds2

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

4-hydroxy-1-phenyl-3-(2,2,2-trifluoroacetyl)benzo[h]quinolin-2-one (PubChem CID 166465000) has the molecular formula C21H12F3NO3 and a molecular weight of 383.33 g/mol. Its IUPAC name is 4-hydroxy-1-phenyl-3-(2,2,2-trifluoroacetyl)benzo[h]quinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-1-phenyl-3-(2,2,2-trifluoroacetyl)benzo[h]quinolin-2-one
PubChem CID166465000
Molecular FormulaC21H12F3NO3
Molecular Weight383.33 g/mol
Exact Mass383.08
IUPAC Name4-hydroxy-1-phenyl-3-(2,2,2-trifluoroacetyl)benzo[h]quinolin-2-one
SMILESO=C(c1c(O)c2ccc3ccccc3c2n(-c2ccccc2)c1=O)C(F)(F)F
InChIInChI=1S/C21H12F3NO3/c22-21(23,24)19(27)16-18(26)15-11-10-12-6-4-5-9-14(12)17(15)25(20(16)28)13-7-2-1-3-8-13/h1-11,26H
InChIKeyGSPQUHQFSHWVRT-UHFFFAOYSA-N
XLogP4.59
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.59
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-1-phenyl-3-(2,2,2-trifluoroacetyl)benzo[h]quinolin-2-one?
The IUPAC name of 4-hydroxy-1-phenyl-3-(2,2,2-trifluoroacetyl)benzo[h]quinolin-2-one (CID 166465000) is 4-hydroxy-1-phenyl-3-(2,2,2-trifluoroacetyl)benzo[h]quinolin-2-one.
What is the SMILES notation for 4-hydroxy-1-phenyl-3-(2,2,2-trifluoroacetyl)benzo[h]quinolin-2-one?
The canonical SMILES for 4-hydroxy-1-phenyl-3-(2,2,2-trifluoroacetyl)benzo[h]quinolin-2-one is O=C(c1c(O)c2ccc3ccccc3c2n(-c2ccccc2)c1=O)C(F)(F)F.
What is the InChIKey of 4-hydroxy-1-phenyl-3-(2,2,2-trifluoroacetyl)benzo[h]quinolin-2-one?
The InChIKey is GSPQUHQFSHWVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO3/c22-21(23,24)19(27)16-18(26)15-11-10-12-6-4-5-9-14(12)17(15)25(20(16)28)13-7-2-1-3-8-13/h1-11,26H.
What are the key properties of 4-hydroxy-1-phenyl-3-(2,2,2-trifluoroacetyl)benzo[h]quinolin-2-one?
4-hydroxy-1-phenyl-3-(2,2,2-trifluoroacetyl)benzo[h]quinolin-2-one has a molecular weight of 383.33 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-phenyl-3-(2,2,2-trifluoroacetyl)benzo[h]quinolin-2-one is sourced from PubChem (CID 166465000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).