[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate

C23H18O3 — CID 129214017

IUPAC[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C#Cc3ccccc3)cc2C)cc1
InChIInChI=1S/C23H18O3/c1-17-16-19(9-8-18-6-4-3-5-7-18)10-15-22(17)26-23(24)20-11-13-21(25-2)14-12-20/h3-7,10-16H,1-2H3
InChIKeyPQAYHWLAGQEKFS-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.62
Rot. Bonds3

About [2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate

[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate (PubChem CID 129214017) has the molecular formula C23H18O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is [2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate
PubChem CID129214017
Molecular FormulaC23H18O3
Molecular Weight342.39 g/mol
Exact Mass342.13
IUPAC Name[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C#Cc3ccccc3)cc2C)cc1
InChIInChI=1S/C23H18O3/c1-17-16-19(9-8-18-6-4-3-5-7-18)10-15-22(17)26-23(24)20-11-13-21(25-2)14-12-20/h3-7,10-16H,1-2H3
InChIKeyPQAYHWLAGQEKFS-UHFFFAOYSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate?
The IUPAC name of [2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate (CID 129214017) is [2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C#Cc3ccccc3)cc2C)cc1.
What is the InChIKey of [2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate?
The InChIKey is PQAYHWLAGQEKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O3/c1-17-16-19(9-8-18-6-4-3-5-7-18)10-15-22(17)26-23(24)20-11-13-21(25-2)14-12-20/h3-7,10-16H,1-2H3.
What are the key properties of [2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate?
[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate has a molecular weight of 342.39 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate is sourced from PubChem (CID 129214017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).