3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid

C24H20ClNO4S — CID 91463858

IUPAC3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid
SMILESC=Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCCS(=O)(=O)O
InChIInChI=1S/C24H20ClNO4S/c1-2-19-16-18(5-13-24(19)30-14-3-15-31(27,28)29)4-11-23-12-8-21(17-26-23)20-6-9-22(25)10-7-20/h2,5-10,12-13,16-17H,1,3,14-15H2,(H,27,28,29)
InChIKeyCOHQCAPAAXXXRI-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.10
Rot. Bonds7

About 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid

3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid (PubChem CID 91463858) has the molecular formula C24H20ClNO4S and a molecular weight of 453.95 g/mol. Its IUPAC name is 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid
PubChem CID91463858
Molecular FormulaC24H20ClNO4S
Molecular Weight453.95 g/mol
Exact Mass453.08
IUPAC Name3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid
SMILESC=Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCCS(=O)(=O)O
InChIInChI=1S/C24H20ClNO4S/c1-2-19-16-18(5-13-24(19)30-14-3-15-31(27,28)29)4-11-23-12-8-21(17-26-23)20-6-9-22(25)10-7-20/h2,5-10,12-13,16-17H,1,3,14-15H2,(H,27,28,29)
InChIKeyCOHQCAPAAXXXRI-UHFFFAOYSA-N
XLogP5.10
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid (CID 91463858) is 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid is C=Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid?
The InChIKey is COHQCAPAAXXXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO4S/c1-2-19-16-18(5-13-24(19)30-14-3-15-31(27,28)29)4-11-23-12-8-21(17-26-23)20-6-9-22(25)10-7-20/h2,5-10,12-13,16-17H,1,3,14-15H2,(H,27,28,29).
What are the key properties of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid?
3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid has a molecular weight of 453.95 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 91463858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).