[2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate

C23H29Cl2NO5S — CID 19100003

IUPAC[2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate
SMILESCCCCCCOc1c(Cl)cc(/C=C/c2cc(C)cc(=O)n2OS(=O)(=O)CCC)cc1Cl
InChIInChI=1S/C23H29Cl2NO5S/c1-4-6-7-8-11-30-23-20(24)15-18(16-21(23)25)9-10-19-13-17(3)14-22(27)26(19)31-32(28,29)12-5-2/h9-10,13-16H,4-8,11-12H2,1-3H3/b10-9+
InChIKeyXNQPUPADMCFJFC-MDZDMXLPSA-N
MW502.46 g/mol
LogP5.76
Rot. Bonds12

About [2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate

[2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate (PubChem CID 19100003) has the molecular formula C23H29Cl2NO5S and a molecular weight of 502.46 g/mol. Its IUPAC name is [2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate.

Molecular Properties

Compound Name[2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate
PubChem CID19100003
Molecular FormulaC23H29Cl2NO5S
Molecular Weight502.46 g/mol
Exact Mass501.11
IUPAC Name[2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate
SMILESCCCCCCOc1c(Cl)cc(/C=C/c2cc(C)cc(=O)n2OS(=O)(=O)CCC)cc1Cl
InChIInChI=1S/C23H29Cl2NO5S/c1-4-6-7-8-11-30-23-20(24)15-18(16-21(23)25)9-10-19-13-17(3)14-22(27)26(19)31-32(28,29)12-5-2/h9-10,13-16H,4-8,11-12H2,1-3H3/b10-9+
InChIKeyXNQPUPADMCFJFC-MDZDMXLPSA-N
XLogP5.76
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate?
The IUPAC name of [2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate (CID 19100003) is [2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate.
What is the SMILES notation for [2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate?
The canonical SMILES for [2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate is CCCCCCOc1c(Cl)cc(/C=C/c2cc(C)cc(=O)n2OS(=O)(=O)CCC)cc1Cl.
What is the InChIKey of [2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate?
The InChIKey is XNQPUPADMCFJFC-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H29Cl2NO5S/c1-4-6-7-8-11-30-23-20(24)15-18(16-21(23)25)9-10-19-13-17(3)14-22(27)26(19)31-32(28,29)12-5-2/h9-10,13-16H,4-8,11-12H2,1-3H3/b10-9+.
What are the key properties of [2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate?
[2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate has a molecular weight of 502.46 g/mol, XLogP of 5.76, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate is sourced from PubChem (CID 19100003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).