5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol

C23H28O — CID 170548879

IUPAC5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol
SMILESCCCCC(O)(C#Cc1ccc(-c2ccccc2)cc1)CCCC
InChIInChI=1S/C23H28O/c1-3-5-17-23(24,18-6-4-2)19-16-20-12-14-22(15-13-20)21-10-8-7-9-11-21/h7-15,24H,3-6,17-18H2,1-2H3
InChIKeyDJKLKXJVKQGTEY-UHFFFAOYSA-N
MW320.48 g/mol
LogP5.82
Rot. Bonds7

About 5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol

5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol (PubChem CID 170548879) has the molecular formula C23H28O and a molecular weight of 320.48 g/mol. Its IUPAC name is 5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol.

Molecular Properties

Compound Name5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol
PubChem CID170548879
Molecular FormulaC23H28O
Molecular Weight320.48 g/mol
Exact Mass320.21
IUPAC Name5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol
SMILESCCCCC(O)(C#Cc1ccc(-c2ccccc2)cc1)CCCC
InChIInChI=1S/C23H28O/c1-3-5-17-23(24,18-6-4-2)19-16-20-12-14-22(15-13-20)21-10-8-7-9-11-21/h7-15,24H,3-6,17-18H2,1-2H3
InChIKeyDJKLKXJVKQGTEY-UHFFFAOYSA-N
XLogP5.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol?
The IUPAC name of 5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol (CID 170548879) is 5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol.
What is the SMILES notation for 5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol?
The canonical SMILES for 5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol is CCCCC(O)(C#Cc1ccc(-c2ccccc2)cc1)CCCC.
What is the InChIKey of 5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol?
The InChIKey is DJKLKXJVKQGTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O/c1-3-5-17-23(24,18-6-4-2)19-16-20-12-14-22(15-13-20)21-10-8-7-9-11-21/h7-15,24H,3-6,17-18H2,1-2H3.
What are the key properties of 5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol?
5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol has a molecular weight of 320.48 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol is sourced from PubChem (CID 170548879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).