1-hydroxy-2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one

C24H18F3NO3 — CID 70696278

IUPAC1-hydroxy-2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c2ccccc2n1O
InChIInChI=1S/C24H18F3NO3/c1-15-22(23(29)20-4-2-3-5-21(20)28(15)30)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)31-24(25,26)27/h2-13,30H,14H2,1H3
InChIKeyOBWHPRIBLCJFBC-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.70
Rot. Bonds4

About 1-hydroxy-2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one

1-hydroxy-2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one (PubChem CID 70696278) has the molecular formula C24H18F3NO3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one.

Molecular Properties

Compound Name1-hydroxy-2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one
PubChem CID70696278
Molecular FormulaC24H18F3NO3
Molecular Weight425.41 g/mol
Exact Mass425.12
IUPAC Name1-hydroxy-2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c2ccccc2n1O
InChIInChI=1S/C24H18F3NO3/c1-15-22(23(29)20-4-2-3-5-21(20)28(15)30)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)31-24(25,26)27/h2-13,30H,14H2,1H3
InChIKeyOBWHPRIBLCJFBC-UHFFFAOYSA-N
XLogP5.70
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.70
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-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one?
The IUPAC name of 1-hydroxy-2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one (CID 70696278) is 1-hydroxy-2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one.
What is the SMILES notation for 1-hydroxy-2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one?
The canonical SMILES for 1-hydroxy-2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one is Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c2ccccc2n1O.
What is the InChIKey of 1-hydroxy-2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one?
The InChIKey is OBWHPRIBLCJFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3/c1-15-22(23(29)20-4-2-3-5-21(20)28(15)30)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)31-24(25,26)27/h2-13,30H,14H2,1H3.
What are the key properties of 1-hydroxy-2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one?
1-hydroxy-2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one has a molecular weight of 425.41 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one is sourced from PubChem (CID 70696278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).