6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane

C18H16Cl3F2NO3S — CID 177238720

IUPAC6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane
SMILESC=Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl.CCOC
InChIInChI=1S/C15H8Cl3F2NO2S.C3H8O/c1-2-7-3-4-9(16)13(12(7)17)24-10-5-11(15(18,19)20)21-14(23)8(10)6-22;1-3-4-2/h2-6H,1H2,(H,21,23);3H2,1-2H3
InChIKeyOSNNHCZRTNUOJO-UHFFFAOYSA-N
MW470.75 g/mol
LogP6.23
Rot. Bonds6

About 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane (PubChem CID 177238720) has the molecular formula C18H16Cl3F2NO3S and a molecular weight of 470.75 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane
PubChem CID177238720
Molecular FormulaC18H16Cl3F2NO3S
Molecular Weight470.75 g/mol
Exact Mass468.99
IUPAC Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane
SMILESC=Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl.CCOC
InChIInChI=1S/C15H8Cl3F2NO2S.C3H8O/c1-2-7-3-4-9(16)13(12(7)17)24-10-5-11(15(18,19)20)21-14(23)8(10)6-22;1-3-4-2/h2-6H,1H2,(H,21,23);3H2,1-2H3
InChIKeyOSNNHCZRTNUOJO-UHFFFAOYSA-N
XLogP6.23
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 56.23
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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Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane (CID 177238720) is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane is C=Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl.CCOC.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane?
The InChIKey is OSNNHCZRTNUOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3F2NO2S.C3H8O/c1-2-7-3-4-9(16)13(12(7)17)24-10-5-11(15(18,19)20)21-14(23)8(10)6-22;1-3-4-2/h2-6H,1H2,(H,21,23);3H2,1-2H3.
What are the key properties of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane?
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane has a molecular weight of 470.75 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane is sourced from PubChem (CID 177238720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).