2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane

C21H24Cl3F2NO4 — CID 177238797

About 2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane

2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane (PubChem CID 177238797) has the molecular formula C21H24Cl3F2NO4 and a molecular weight of 498.78 g/mol. Its IUPAC name is 2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane.

Molecular Properties

• Compound Name: 2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane
• PubChem CID: 177238797
• Molecular Formula: C21H24Cl3F2NO4
• Molecular Weight: 498.78 g/mol
• Exact Mass: 497.07
• IUPAC Name: 2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane
• SMILES: CCC.CCOC(=O)c1c(C)cc(C(F)(F)Cl)[nH]c1=O.Cc1c(Cl)ccc(C=O)c1Cl
• InChI: InChI=1S/C10H10ClF2NO3.C8H6Cl2O.C3H8/c1-3-17-9(16)7-5(2)4-6(10(11,12)13)14-8(7)15;1-5-7(9)3-2-6(4-11)8(5)10;1-3-2/h4H,3H2,1-2H3,(H,14,15);2-4H,1H3;3H2,1-2H3
• InChIKey: KEOJBQBQZRRPSL-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 76.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.78
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane?

The IUPAC name of 2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane (CID 177238797) is 2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane.

What is the SMILES notation for 2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane?

The canonical SMILES for 2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane is CCC.CCOC(=O)c1c(C)cc(C(F)(F)Cl)[nH]c1=O.Cc1c(Cl)ccc(C=O)c1Cl.

What is the InChIKey of 2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane?

The InChIKey is KEOJBQBQZRRPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2NO3.C8H6Cl2O.C3H8/c1-3-17-9(16)7-5(2)4-6(10(11,12)13)14-8(7)15;1-5-7(9)3-2-6(4-11)8(5)10;1-3-2/h4H,3H2,1-2H3,(H,14,15);2-4H,1H3;3H2,1-2H3.

What are the key properties of 2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane?

2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane has a molecular weight of 498.78 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane is sourced from PubChem (CID 177238797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).