3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol

C25H22O — CID 172557213

IUPAC3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol
SMILESCC(C)=CC(O)c1ccccc1C#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H22O/c1-19(2)18-25(26)24-11-7-6-10-23(24)17-14-20-12-15-22(16-13-20)21-8-4-3-5-9-21/h3-13,15-16,18,25-26H,1-2H3
InChIKeyWFYJCFBUYGRODD-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.75
Rot. Bonds3

About 3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol

3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol (PubChem CID 172557213) has the molecular formula C25H22O and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol.

Molecular Properties

Compound Name3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol
PubChem CID172557213
Molecular FormulaC25H22O
Molecular Weight338.45 g/mol
Exact Mass338.17
IUPAC Name3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol
SMILESCC(C)=CC(O)c1ccccc1C#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H22O/c1-19(2)18-25(26)24-11-7-6-10-23(24)17-14-20-12-15-22(16-13-20)21-8-4-3-5-9-21/h3-13,15-16,18,25-26H,1-2H3
InChIKeyWFYJCFBUYGRODD-UHFFFAOYSA-N
XLogP5.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol?
The IUPAC name of 3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol (CID 172557213) is 3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol.
What is the SMILES notation for 3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol?
The canonical SMILES for 3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol is CC(C)=CC(O)c1ccccc1C#Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol?
The InChIKey is WFYJCFBUYGRODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O/c1-19(2)18-25(26)24-11-7-6-10-23(24)17-14-20-12-15-22(16-13-20)21-8-4-3-5-9-21/h3-13,15-16,18,25-26H,1-2H3.
What are the key properties of 3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol?
3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol has a molecular weight of 338.45 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[2-(4-phenylphenyl)ethynyl]phenyl]but-2-en-1-ol is sourced from PubChem (CID 172557213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).