1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one

C23H16F3NO3 — CID 70696279

IUPAC1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one
SMILESO=c1cc(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)n(O)c2ccccc12
InChIInChI=1S/C23H16F3NO3/c24-23(25,26)30-18-11-7-16(8-12-18)13-15-5-9-17(10-6-15)21-14-22(28)19-3-1-2-4-20(19)27(21)29/h1-12,14,29H,13H2
InChIKeyJEXRWYBBBLPNIK-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.40
Rot. Bonds4

About 1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one

1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one (PubChem CID 70696279) has the molecular formula C23H16F3NO3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one.

Molecular Properties

Compound Name1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one
PubChem CID70696279
Molecular FormulaC23H16F3NO3
Molecular Weight411.38 g/mol
Exact Mass411.11
IUPAC Name1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one
SMILESO=c1cc(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)n(O)c2ccccc12
InChIInChI=1S/C23H16F3NO3/c24-23(25,26)30-18-11-7-16(8-12-18)13-15-5-9-17(10-6-15)21-14-22(28)19-3-1-2-4-20(19)27(21)29/h1-12,14,29H,13H2
InChIKeyJEXRWYBBBLPNIK-UHFFFAOYSA-N
XLogP5.40
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one?
The IUPAC name of 1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one (CID 70696279) is 1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one.
What is the SMILES notation for 1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one?
The canonical SMILES for 1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one is O=c1cc(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)n(O)c2ccccc12.
What is the InChIKey of 1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one?
The InChIKey is JEXRWYBBBLPNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3/c24-23(25,26)30-18-11-7-16(8-12-18)13-15-5-9-17(10-6-15)21-14-22(28)19-3-1-2-4-20(19)27(21)29/h1-12,14,29H,13H2.
What are the key properties of 1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one?
1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one has a molecular weight of 411.38 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one is sourced from PubChem (CID 70696279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).