4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol

C33H20O4 — CID 157453096

IUPAC4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol
SMILESOc1ccc(C#CC(C#Cc2ccc(O)cc2)(C#Cc2ccc(O)cc2)C#Cc2ccc(O)cc2)cc1
InChIInChI=1S/C33H20O4/c34-29-9-1-25(2-10-29)17-21-33(22-18-26-3-11-30(35)12-4-26,23-19-27-5-13-31(36)14-6-27)24-20-28-7-15-32(37)16-8-28/h1-16,34-37H
InChIKeyBTAIDWYIVNDRIY-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.00
Rot. Bonds

About 4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol

4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol (PubChem CID 157453096) has the molecular formula C33H20O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol.

Molecular Properties

Compound Name4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol
PubChem CID157453096
Molecular FormulaC33H20O4
Molecular Weight480.52 g/mol
Exact Mass480.14
IUPAC Name4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol
SMILESOc1ccc(C#CC(C#Cc2ccc(O)cc2)(C#Cc2ccc(O)cc2)C#Cc2ccc(O)cc2)cc1
InChIInChI=1S/C33H20O4/c34-29-9-1-25(2-10-29)17-21-33(22-18-26-3-11-30(35)12-4-26,23-19-27-5-13-31(36)14-6-27)24-20-28-7-15-32(37)16-8-28/h1-16,34-37H
InChIKeyBTAIDWYIVNDRIY-UHFFFAOYSA-N
XLogP5.00
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethynyl)phenol
CID 71424753
4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71093897
4-(2-trimethylsilylethynyl)phenol
CID 10750210
4-but-3-en-1-ynylphenol
CID 71362981
4-[2-[4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenol
CID 11843653
4-hydroxybenzonitrile
CID 53435365
4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol
CID 145389413
benzene-1,4-diol;hydron
CID 137356428
CID 158795306
CID 158795306
argon;benzene-1,4-diol
CID 71441175
4-(4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)anilino)phenol
CID 144600373
4-(5-fluoropenta-1,3-diynyl)phenol
CID 139924232

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol?
The IUPAC name of 4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol (CID 157453096) is 4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol.
What is the SMILES notation for 4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol?
The canonical SMILES for 4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol is Oc1ccc(C#CC(C#Cc2ccc(O)cc2)(C#Cc2ccc(O)cc2)C#Cc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol?
The InChIKey is BTAIDWYIVNDRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20O4/c34-29-9-1-25(2-10-29)17-21-33(22-18-26-3-11-30(35)12-4-26,23-19-27-5-13-31(36)14-6-27)24-20-28-7-15-32(37)16-8-28/h1-16,34-37H.
What are the key properties of 4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol?
4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol has a molecular weight of 480.52 g/mol, XLogP of 5.00, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol is sourced from PubChem (CID 157453096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).