ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate

C19H14O2 — CID 25052516

IUPACethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
SMILESCCOC(=O)c1ccc(C#CC#Cc2ccccc2)cc1
InChIInChI=1S/C19H14O2/c1-2-21-19(20)18-14-12-17(13-15-18)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,12-15H,2H2,1H3
InChIKeyQELJMVGQEZYIKI-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.27
Rot. Bonds2

About ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate

ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate (PubChem CID 25052516) has the molecular formula C19H14O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
PubChem CID25052516
Molecular FormulaC19H14O2
Molecular Weight274.32 g/mol
Exact Mass274.10
IUPAC Nameethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
SMILESCCOC(=O)c1ccc(C#CC#Cc2ccccc2)cc1
InChIInChI=1S/C19H14O2/c1-2-21-19(20)18-14-12-17(13-15-18)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,12-15H,2H2,1H3
InChIKeyQELJMVGQEZYIKI-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.27
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

ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575
ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
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ethyl 4-phenylsulfanylbenzoate
CID 15573904
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324
CID 158970570
CID 158970570
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
CID 132532578

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate?
The IUPAC name of ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate (CID 25052516) is ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate.
What is the SMILES notation for ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate?
The canonical SMILES for ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate is CCOC(=O)c1ccc(C#CC#Cc2ccccc2)cc1.
What is the InChIKey of ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate?
The InChIKey is QELJMVGQEZYIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O2/c1-2-21-19(20)18-14-12-17(13-15-18)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,12-15H,2H2,1H3.
What are the key properties of ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate?
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate has a molecular weight of 274.32 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate is sourced from PubChem (CID 25052516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).