methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate

C26H18O2 — CID 101084979

IUPACmethyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate
SMILESCOC(=O)c1ccc(C=C(C#Cc2ccccc2)C#Cc2ccccc2)cc1
InChIInChI=1S/C26H18O2/c1-28-26(27)25-18-16-24(17-19-25)20-23(14-12-21-8-4-2-5-9-21)15-13-22-10-6-3-7-11-22/h2-11,16-20H,1H3
InChIKeyDASVHPKJHFLQKH-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.96
Rot. Bonds2

About methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate

methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate (PubChem CID 101084979) has the molecular formula C26H18O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate
PubChem CID101084979
Molecular FormulaC26H18O2
Molecular Weight362.43 g/mol
Exact Mass362.13
IUPAC Namemethyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate
SMILESCOC(=O)c1ccc(C=C(C#Cc2ccccc2)C#Cc2ccccc2)cc1
InChIInChI=1S/C26H18O2/c1-28-26(27)25-18-16-24(17-19-25)20-23(14-12-21-8-4-2-5-9-21)15-13-22-10-6-3-7-11-22/h2-11,16-20H,1H3
InChIKeyDASVHPKJHFLQKH-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene
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methyl benzoate;hydrate
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methyl 4-(2-pyridin-3-ylethynyl)benzoate
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methyl 3-methyl-4-(2-phenylethynyl)benzoate
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methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
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methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate
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methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate
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ethane;methoxymethane;methyl benzoate
CID 90999424
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-(3-hydroxy-2-methylprop-1-enyl)benzoate
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methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate?
The IUPAC name of methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate (CID 101084979) is methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate.
What is the SMILES notation for methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate?
The canonical SMILES for methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate is COC(=O)c1ccc(C=C(C#Cc2ccccc2)C#Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate?
The InChIKey is DASVHPKJHFLQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O2/c1-28-26(27)25-18-16-24(17-19-25)20-23(14-12-21-8-4-2-5-9-21)15-13-22-10-6-3-7-11-22/h2-11,16-20H,1H3.
What are the key properties of methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate?
methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate is sourced from PubChem (CID 101084979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).