[2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C25H23F3N2O4 — CID 16579053

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)c2ccc(C(C)(C)C)cc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O4/c1-15-12-20(31)22(29-30(15)19-7-5-6-18(13-19)25(26,27)28)23(33)34-14-21(32)16-8-10-17(11-9-16)24(2,3)4/h5-13H,14H2,1-4H3
InChIKeyGSPIPVACFGVGNH-UHFFFAOYSA-N
MW472.46 g/mol
LogP4.90
Rot. Bonds5

About [2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

[2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 16579053) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID16579053
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)c2ccc(C(C)(C)C)cc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O4/c1-15-12-20(31)22(29-30(15)19-7-5-6-18(13-19)25(26,27)28)23(33)34-14-21(32)16-8-10-17(11-9-16)24(2,3)4/h5-13H,14H2,1-4H3
InChIKeyGSPIPVACFGVGNH-UHFFFAOYSA-N
XLogP4.90
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 16579053) is [2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OCC(=O)c2ccc(C(C)(C)C)cc2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is GSPIPVACFGVGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-15-12-20(31)22(29-30(15)19-7-5-6-18(13-19)25(26,27)28)23(33)34-14-21(32)16-8-10-17(11-9-16)24(2,3)4/h5-13H,14H2,1-4H3.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 472.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 16579053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).