[4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate

C21H18O2 — CID 56641839

IUPAC[4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate
SMILESCC(=O)OCC#CC(C#Cc1ccccc1)c1ccccc1C
InChIInChI=1S/C21H18O2/c1-17-9-6-7-13-21(17)20(12-8-16-23-18(2)22)15-14-19-10-4-3-5-11-19/h3-7,9-11,13,20H,16H2,1-2H3
InChIKeyREUKHSJXCUIYMB-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.70
Rot. Bonds2

About [4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate

[4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate (PubChem CID 56641839) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is [4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate.

Molecular Properties

Compound Name[4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate
PubChem CID56641839
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name[4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate
SMILESCC(=O)OCC#CC(C#Cc1ccccc1)c1ccccc1C
InChIInChI=1S/C21H18O2/c1-17-9-6-7-13-21(17)20(12-8-16-23-18(2)22)15-14-19-10-4-3-5-11-19/h3-7,9-11,13,20H,16H2,1-2H3
InChIKeyREUKHSJXCUIYMB-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate?
The IUPAC name of [4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate (CID 56641839) is [4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate.
What is the SMILES notation for [4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate?
The canonical SMILES for [4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate is CC(=O)OCC#CC(C#Cc1ccccc1)c1ccccc1C.
What is the InChIKey of [4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate?
The InChIKey is REUKHSJXCUIYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2/c1-17-9-6-7-13-21(17)20(12-8-16-23-18(2)22)15-14-19-10-4-3-5-11-19/h3-7,9-11,13,20H,16H2,1-2H3.
What are the key properties of [4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate?
[4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate has a molecular weight of 302.37 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylphenyl)-6-phenylhexa-2,5-diynyl] acetate is sourced from PubChem (CID 56641839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).