4-[3,5-Bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol

C33H28O5S — CID 67549873

IUPAC4-[3,5-bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol
SMILESCC1=C(C=CC(=C1)SC2=CC(=CC(=C2)C#CC3=CC(=C(C=C3)OC)OC)C#CC4=CC(=C(C=C4)OC)OC)O
InChIInChI=1S/C33H28O5S/c1-22-16-27(12-13-29(22)34)39-28-18-25(8-6-23-10-14-30(35-2)32(20-23)37-4)17-26(19-28)9-7-24-11-15-31(36-3)33(21-24)38-5/h10-21,34H,1-5H3
InChIKeyZTQRXKLZCTXHJK-UHFFFAOYSA-N
MW536.60 g/mol
LogP7.90
Rot. Bonds10

About 4-[3,5-Bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol

4-[3,5-Bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol (PubChem CID 67549873) has the molecular formula C33H28O5S and a molecular weight of 536.60 g/mol. Its IUPAC name is 4-[3,5-bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol.

Molecular Properties

Compound Name4-[3,5-Bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol
PubChem CID67549873
Molecular FormulaC33H28O5S
Molecular Weight536.60 g/mol
Exact Mass536.17
IUPAC Name4-[3,5-bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol
SMILESCC1=C(C=CC(=C1)SC2=CC(=CC(=C2)C#CC3=CC(=C(C=C3)OC)OC)C#CC4=CC(=C(C=C4)OC)OC)O
InChIInChI=1S/C33H28O5S/c1-22-16-27(12-13-29(22)34)39-28-18-25(8-6-23-10-14-30(35-2)32(20-23)37-4)17-26(19-28)9-7-24-11-15-31(36-3)33(21-24)38-5/h10-21,34H,1-5H3
InChIKeyZTQRXKLZCTXHJK-UHFFFAOYSA-N
XLogP7.90
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity839

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3,5-Bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol 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 4-[3,5-Bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol?
The IUPAC name of 4-[3,5-Bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol (CID 67549873) is 4-[3,5-bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol.
What is the SMILES notation for 4-[3,5-Bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol?
The canonical SMILES for 4-[3,5-Bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol is CC1=C(C=CC(=C1)SC2=CC(=CC(=C2)C#CC3=CC(=C(C=C3)OC)OC)C#CC4=CC(=C(C=C4)OC)OC)O.
What is the InChIKey of 4-[3,5-Bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol?
The InChIKey is ZTQRXKLZCTXHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O5S/c1-22-16-27(12-13-29(22)34)39-28-18-25(8-6-23-10-14-30(35-2)32(20-23)37-4)17-26(19-28)9-7-24-11-15-31(36-3)33(21-24)38-5/h10-21,34H,1-5H3.
What are the key properties of 4-[3,5-Bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol?
4-[3,5-Bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol has a molecular weight of 536.60 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-Bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol is sourced from PubChem (CID 67549873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).