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
SMILESCOc1ccc(C#Cc2cc(C#Cc3ccc(OC)c(OC)c3)cc(Sc3ccc(O)c(C)c3)c2)cc1OC
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
MW536.65 g/mol
LogP6.69
Rot. Bonds6

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 536.65 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 Weight536.65 g/mol
Exact Mass536.17
IUPAC Name4-[3,5-bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol
SMILESCOc1ccc(C#Cc2cc(C#Cc3ccc(OC)c(OC)c3)cc(Sc3ccc(O)c(C)c3)c2)cc1OC
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
XLogP6.69
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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 COc1ccc(C#Cc2cc(C#Cc3ccc(OC)c(OC)c3)cc(Sc3ccc(O)c(C)c3)c2)cc1OC.
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 536.65 g/mol, XLogP of 6.69, 6 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).