dimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate

C23H22O4 — CID 122224269

IUPACdimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/Cc1ccccc1C#Cc1ccccc1)C(=O)OC
InChIInChI=1S/C23H22O4/c1-26-22(24)21(23(25)27-2)15-9-8-13-19-12-6-7-14-20(19)17-16-18-10-4-3-5-11-18/h3-12,14,21H,13,15H2,1-2H3/b9-8+
InChIKeyKJCBHJLZLPITHZ-CMDGGOBGSA-N
MW362.43 g/mol
LogP3.54
Rot. Bonds6

About dimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate

dimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate (PubChem CID 122224269) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate
PubChem CID122224269
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Namedimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/Cc1ccccc1C#Cc1ccccc1)C(=O)OC
InChIInChI=1S/C23H22O4/c1-26-22(24)21(23(25)27-2)15-9-8-13-19-12-6-7-14-20(19)17-16-18-10-4-3-5-11-18/h3-12,14,21H,13,15H2,1-2H3/b9-8+
InChIKeyKJCBHJLZLPITHZ-CMDGGOBGSA-N
XLogP3.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate (CID 122224269) is dimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate is COC(=O)C(C/C=C/Cc1ccccc1C#Cc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate?
The InChIKey is KJCBHJLZLPITHZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H22O4/c1-26-22(24)21(23(25)27-2)15-9-8-13-19-12-6-7-14-20(19)17-16-18-10-4-3-5-11-18/h3-12,14,21H,13,15H2,1-2H3/b9-8+.
What are the key properties of dimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate?
dimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate has a molecular weight of 362.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate is sourced from PubChem (CID 122224269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).