[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride

C24H25Cl2NO6S — CID 173188714

IUPAC[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride
SMILESCCON=Cc1ccc(CCOc2cc(OC)cc(OS(=O)(=O)c3ccccc3Cl)c2)cc1.Cl
InChIInChI=1S/C24H24ClNO6S.ClH/c1-3-31-26-17-19-10-8-18(9-11-19)12-13-30-21-14-20(29-2)15-22(16-21)32-33(27,28)24-7-5-4-6-23(24)25;/h4-11,14-17H,3,12-13H2,1-2H3;1H
InChIKeyXCDPPZISOHUVGF-UHFFFAOYSA-N
MW526.44 g/mol
LogP5.53
Rot. Bonds11

About [3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride

[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride (PubChem CID 173188714) has the molecular formula C24H25Cl2NO6S and a molecular weight of 526.44 g/mol. Its IUPAC name is [3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride.

Molecular Properties

Compound Name[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride
PubChem CID173188714
Molecular FormulaC24H25Cl2NO6S
Molecular Weight526.44 g/mol
Exact Mass525.08
IUPAC Name[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride
SMILESCCON=Cc1ccc(CCOc2cc(OC)cc(OS(=O)(=O)c3ccccc3Cl)c2)cc1.Cl
InChIInChI=1S/C24H24ClNO6S.ClH/c1-3-31-26-17-19-10-8-18(9-11-19)12-13-30-21-14-20(29-2)15-22(16-21)32-33(27,28)24-7-5-4-6-23(24)25;/h4-11,14-17H,3,12-13H2,1-2H3;1H
InChIKeyXCDPPZISOHUVGF-UHFFFAOYSA-N
XLogP5.53
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.44
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride 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-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride?
The IUPAC name of [3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride (CID 173188714) is [3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride.
What is the SMILES notation for [3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride?
The canonical SMILES for [3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride is CCON=Cc1ccc(CCOc2cc(OC)cc(OS(=O)(=O)c3ccccc3Cl)c2)cc1.Cl.
What is the InChIKey of [3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride?
The InChIKey is XCDPPZISOHUVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO6S.ClH/c1-3-31-26-17-19-10-8-18(9-11-19)12-13-30-21-14-20(29-2)15-22(16-21)32-33(27,28)24-7-5-4-6-23(24)25;/h4-11,14-17H,3,12-13H2,1-2H3;1H.
What are the key properties of [3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride?
[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride has a molecular weight of 526.44 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride is sourced from PubChem (CID 173188714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).