1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane

C21H26Cl2F3NO3 — CID 177239524

About 1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane

1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane (PubChem CID 177239524) has the molecular formula C21H26Cl2F3NO3 and a molecular weight of 468.34 g/mol. Its IUPAC name is 1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane.

Molecular Properties

• Compound Name: 1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane
• PubChem CID: 177239524
• Molecular Formula: C21H26Cl2F3NO3
• Molecular Weight: 468.34 g/mol
• Exact Mass: 467.12
• IUPAC Name: 1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane
• SMILES: CCC.CCOC(=O)c1c(C)cc(C(F)(F)F)[nH]c1=O.Cc1ccc(Cl)c(C)c1Cl
• InChI: InChI=1S/C10H10F3NO3.C8H8Cl2.C3H8/c1-3-17-9(16)7-5(2)4-6(10(11,12)13)14-8(7)15;1-5-3-4-7(9)6(2)8(5)10;1-3-2/h4H,3H2,1-2H3,(H,14,15);3-4H,1-2H3;3H2,1-2H3
• InChIKey: VLCTYRUSLDZQOR-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 59.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.34
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane?

The IUPAC name of 1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane (CID 177239524) is 1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane.

What is the SMILES notation for 1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane?

The canonical SMILES for 1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane is CCC.CCOC(=O)c1c(C)cc(C(F)(F)F)[nH]c1=O.Cc1ccc(Cl)c(C)c1Cl.

What is the InChIKey of 1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane?

The InChIKey is VLCTYRUSLDZQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3.C8H8Cl2.C3H8/c1-3-17-9(16)7-5(2)4-6(10(11,12)13)14-8(7)15;1-5-3-4-7(9)6(2)8(5)10;1-3-2/h4H,3H2,1-2H3,(H,14,15);3-4H,1-2H3;3H2,1-2H3.

What are the key properties of 1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane?

1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane has a molecular weight of 468.34 g/mol, XLogP of 6.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane is sourced from PubChem (CID 177239524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).