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

C20H22Cl3F2NO4 — CID 177239646

IUPAC2,4-dichloro-3-methylbenzaldehyde;ethane;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)cc(C(F)(F)Cl)[nH]c1=O.Cc1c(Cl)ccc(C=O)c1Cl
InChIInChI=1S/C10H10ClF2NO3.C8H6Cl2O.C2H6/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;1-2/h4H,3H2,1-2H3,(H,14,15);2-4H,1H3;1-2H3
InChIKeyRYGKLIJXVDOEKD-UHFFFAOYSA-N
MW484.75 g/mol
LogP6.29
Rot. Bonds4

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

2,4-dichloro-3-methylbenzaldehyde;ethane;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177239646) has the molecular formula C20H22Cl3F2NO4 and a molecular weight of 484.75 g/mol. Its IUPAC name is 2,4-dichloro-3-methylbenzaldehyde;ethane;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name2,4-dichloro-3-methylbenzaldehyde;ethane;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID177239646
Molecular FormulaC20H22Cl3F2NO4
Molecular Weight484.75 g/mol
Exact Mass483.06
IUPAC Name2,4-dichloro-3-methylbenzaldehyde;ethane;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)cc(C(F)(F)Cl)[nH]c1=O.Cc1c(Cl)ccc(C=O)c1Cl
InChIInChI=1S/C10H10ClF2NO3.C8H6Cl2O.C2H6/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;1-2/h4H,3H2,1-2H3,(H,14,15);2-4H,1H3;1-2H3
InChIKeyRYGKLIJXVDOEKD-UHFFFAOYSA-N
XLogP6.29
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.75
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239268
1,3-dichloro-2,4-dimethylbenzene;ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate;propane
CID 177239524
ethyl 5-(2,4-dichlorobenzoyl)-6-ethyl-2-oxo-1H-pyridine-3-carboxylate
CID 54147301
2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane
CID 177238797

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-methylbenzaldehyde;ethane;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of 2,4-dichloro-3-methylbenzaldehyde;ethane;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate (CID 177239646) is 2,4-dichloro-3-methylbenzaldehyde;ethane;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for 2,4-dichloro-3-methylbenzaldehyde;ethane;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for 2,4-dichloro-3-methylbenzaldehyde;ethane;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate is CC.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;ethane;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is RYGKLIJXVDOEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2NO3.C8H6Cl2O.C2H6/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;1-2/h4H,3H2,1-2H3,(H,14,15);2-4H,1H3;1-2H3.
What are the key properties of 2,4-dichloro-3-methylbenzaldehyde;ethane;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate?
2,4-dichloro-3-methylbenzaldehyde;ethane;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 484.75 g/mol, XLogP of 6.29, 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;ethane;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177239646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).