2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol

C20H18Cl2O4 — CID 123721732

IUPAC2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1CC(O)C(O)C(c2cccc(C#Cc3cc(Cl)cc(Cl)c3)c2)O1
InChIInChI=1S/C20H18Cl2O4/c21-15-7-13(8-16(22)9-15)5-4-12-2-1-3-14(6-12)20-19(25)18(24)10-17(11-23)26-20/h1-3,6-9,17-20,23-25H,10-11H2
InChIKeyXPTHXMMWSQCISU-UHFFFAOYSA-N
MW393.27 g/mol
LogP2.94
Rot. Bonds2

About 2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol

2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 123721732) has the molecular formula C20H18Cl2O4 and a molecular weight of 393.27 g/mol. Its IUPAC name is 2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID123721732
Molecular FormulaC20H18Cl2O4
Molecular Weight393.27 g/mol
Exact Mass392.06
IUPAC Name2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1CC(O)C(O)C(c2cccc(C#Cc3cc(Cl)cc(Cl)c3)c2)O1
InChIInChI=1S/C20H18Cl2O4/c21-15-7-13(8-16(22)9-15)5-4-12-2-1-3-14(6-12)20-19(25)18(24)10-17(11-23)26-20/h1-3,6-9,17-20,23-25H,10-11H2
InChIKeyXPTHXMMWSQCISU-UHFFFAOYSA-N
XLogP2.94
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol 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 2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol (CID 123721732) is 2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol is OCC1CC(O)C(O)C(c2cccc(C#Cc3cc(Cl)cc(Cl)c3)c2)O1.
What is the InChIKey of 2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is XPTHXMMWSQCISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2O4/c21-15-7-13(8-16(22)9-15)5-4-12-2-1-3-14(6-12)20-19(25)18(24)10-17(11-23)26-20/h1-3,6-9,17-20,23-25H,10-11H2.
What are the key properties of 2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 393.27 g/mol, XLogP of 2.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 123721732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).