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

C17H16Cl3F2NO4S — CID 177239443

IUPAC6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane
SMILESCCOC.O=Cc1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C14H8Cl3F2NO3S.C3H8O/c15-8-2-1-6(4-21)11(16)12(8)24-9-3-10(14(17,18)19)20-13(23)7(9)5-22;1-3-4-2/h1-3,5,21H,4H2,(H,20,23);3H2,1-2H3
InChIKeyLQSAXQMVCUQORJ-UHFFFAOYSA-N
MW474.74 g/mol
LogP5.08
Rot. Bonds6

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

6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane (PubChem CID 177239443) has the molecular formula C17H16Cl3F2NO4S and a molecular weight of 474.74 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane
PubChem CID177239443
Molecular FormulaC17H16Cl3F2NO4S
Molecular Weight474.74 g/mol
Exact Mass472.98
IUPAC Name6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane
SMILESCCOC.O=Cc1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C14H8Cl3F2NO3S.C3H8O/c15-8-2-1-6(4-21)11(16)12(8)24-9-3-10(14(17,18)19)20-13(23)7(9)5-22;1-3-4-2/h1-3,5,21H,4H2,(H,20,23);3H2,1-2H3
InChIKeyLQSAXQMVCUQORJ-UHFFFAOYSA-N
XLogP5.08
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.74
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane (CID 177239443) is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane is CCOC.O=Cc1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane?
The InChIKey is LQSAXQMVCUQORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3F2NO3S.C3H8O/c15-8-2-1-6(4-21)11(16)12(8)24-9-3-10(14(17,18)19)20-13(23)7(9)5-22;1-3-4-2/h1-3,5,21H,4H2,(H,20,23);3H2,1-2H3.
What are the key properties of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane?
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane has a molecular weight of 474.74 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane is sourced from PubChem (CID 177239443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).