5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde

C15H12F3NO3 — CID 178081357

IUPAC5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde
SMILESCOc1ccc(C(F)(F)F)cc1-c1cn(C)c(=O)cc1C=O
InChIInChI=1S/C15H12F3NO3/c1-19-7-12(9(8-20)5-14(19)21)11-6-10(15(16,17)18)3-4-13(11)22-2/h3-8H,1-2H3
InChIKeySBQLDEFXRDRNEB-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.89
Rot. Bonds3

About 5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde

5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde (PubChem CID 178081357) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is 5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde
PubChem CID178081357
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Name5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde
SMILESCOc1ccc(C(F)(F)F)cc1-c1cn(C)c(=O)cc1C=O
InChIInChI=1S/C15H12F3NO3/c1-19-7-12(9(8-20)5-14(19)21)11-6-10(15(16,17)18)3-4-13(11)22-2/h3-8H,1-2H3
InChIKeySBQLDEFXRDRNEB-UHFFFAOYSA-N
XLogP2.89
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde?
The IUPAC name of 5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde (CID 178081357) is 5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde.
What is the SMILES notation for 5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde?
The canonical SMILES for 5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde is COc1ccc(C(F)(F)F)cc1-c1cn(C)c(=O)cc1C=O.
What is the InChIKey of 5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde?
The InChIKey is SBQLDEFXRDRNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-19-7-12(9(8-20)5-14(19)21)11-6-10(15(16,17)18)3-4-13(11)22-2/h3-8H,1-2H3.
What are the key properties of 5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde?
5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde has a molecular weight of 311.26 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde is sourced from PubChem (CID 178081357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).