1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene

C21H16O — CID 68910717

IUPAC1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene
SMILESCOc1ccc(-c2ccccc2)cc1C#Cc1ccccc1
InChIInChI=1S/C21H16O/c1-22-21-15-14-19(18-10-6-3-7-11-18)16-20(21)13-12-17-8-4-2-5-9-17/h2-11,14-16H,1H3
InChIKeyMDSUXWFUKVWTNY-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.76
Rot. Bonds2

About 1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene

1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene (PubChem CID 68910717) has the molecular formula C21H16O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene
PubChem CID68910717
Molecular FormulaC21H16O
Molecular Weight284.36 g/mol
Exact Mass284.12
IUPAC Name1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene
SMILESCOc1ccc(-c2ccccc2)cc1C#Cc1ccccc1
InChIInChI=1S/C21H16O/c1-22-21-15-14-19(18-10-6-3-7-11-18)16-20(21)13-12-17-8-4-2-5-9-17/h2-11,14-16H,1H3
InChIKeyMDSUXWFUKVWTNY-UHFFFAOYSA-N
XLogP4.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.76
H-Bond Donors ≤ 50
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 1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene?
The IUPAC name of 1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene (CID 68910717) is 1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene?
The canonical SMILES for 1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene is COc1ccc(-c2ccccc2)cc1C#Cc1ccccc1.
What is the InChIKey of 1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene?
The InChIKey is MDSUXWFUKVWTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O/c1-22-21-15-14-19(18-10-6-3-7-11-18)16-20(21)13-12-17-8-4-2-5-9-17/h2-11,14-16H,1H3.
What are the key properties of 1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene?
1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene has a molecular weight of 284.36 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene is sourced from PubChem (CID 68910717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).