1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol

C23H20O — CID 139262698

IUPAC1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol
SMILESCCCCC#CC#CC(O)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C23H20O/c1-2-3-4-5-6-10-17-23(24)22-16-12-11-15-21(22)19-18-20-13-8-7-9-14-20/h7-9,11-16,23-24H,2-4H2,1H3
InChIKeyLIOHCXWTMQFMAB-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.32
Rot. Bonds3

About 1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol

1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol (PubChem CID 139262698) has the molecular formula C23H20O and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol.

Molecular Properties

Compound Name1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol
PubChem CID139262698
Molecular FormulaC23H20O
Molecular Weight312.41 g/mol
Exact Mass312.15
IUPAC Name1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol
SMILESCCCCC#CC#CC(O)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C23H20O/c1-2-3-4-5-6-10-17-23(24)22-16-12-11-15-21(22)19-18-20-13-8-7-9-14-20/h7-9,11-16,23-24H,2-4H2,1H3
InChIKeyLIOHCXWTMQFMAB-UHFFFAOYSA-N
XLogP4.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol?
The IUPAC name of 1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol (CID 139262698) is 1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol.
What is the SMILES notation for 1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol?
The canonical SMILES for 1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol is CCCCC#CC#CC(O)c1ccccc1C#Cc1ccccc1.
What is the InChIKey of 1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol?
The InChIKey is LIOHCXWTMQFMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O/c1-2-3-4-5-6-10-17-23(24)22-16-12-11-15-21(22)19-18-20-13-8-7-9-14-20/h7-9,11-16,23-24H,2-4H2,1H3.
What are the key properties of 1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol?
1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol has a molecular weight of 312.41 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-phenylethynyl)phenyl]nona-2,4-diyn-1-ol is sourced from PubChem (CID 139262698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).