ethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate

C16H16F3NO4 — CID 168967803

IUPACethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccc(C(F)(F)F)cc2)N(C)C1=O
InChIInChI=1S/C16H16F3NO4/c1-3-24-15(23)13-12(21)8-11(20(2)14(13)22)9-4-6-10(7-5-9)16(17,18)19/h4-7,11,21H,3,8H2,1-2H3
InChIKeyDOZRMCRMILXIGP-UHFFFAOYSA-N
MW343.30 g/mol
LogP2.98
Rot. Bonds3

About ethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate

ethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate (PubChem CID 168967803) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate
PubChem CID168967803
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Nameethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccc(C(F)(F)F)cc2)N(C)C1=O
InChIInChI=1S/C16H16F3NO4/c1-3-24-15(23)13-12(21)8-11(20(2)14(13)22)9-4-6-10(7-5-9)16(17,18)19/h4-7,11,21H,3,8H2,1-2H3
InChIKeyDOZRMCRMILXIGP-UHFFFAOYSA-N
XLogP2.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate (CID 168967803) is ethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(O)CC(c2ccc(C(F)(F)F)cc2)N(C)C1=O.
What is the InChIKey of ethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate?
The InChIKey is DOZRMCRMILXIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4/c1-3-24-15(23)13-12(21)8-11(20(2)14(13)22)9-4-6-10(7-5-9)16(17,18)19/h4-7,11,21H,3,8H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate?
ethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate has a molecular weight of 343.30 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 168967803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).