ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate

C19H16O2 — CID 132532578

IUPACethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
SMILESC=Cc1ccc(C#Cc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C19H16O2/c1-3-15-5-7-16(8-6-15)9-10-17-11-13-18(14-12-17)19(20)21-4-2/h3,5-8,11-14H,1,4H2,2H3
InChIKeyRWLGMZFXSROLHA-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.91
Rot. Bonds3

About ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate

ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate (PubChem CID 132532578) has the molecular formula C19H16O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
PubChem CID132532578
Molecular FormulaC19H16O2
Molecular Weight276.34 g/mol
Exact Mass276.12
IUPAC Nameethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
SMILESC=Cc1ccc(C#Cc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C19H16O2/c1-3-15-5-7-16(8-6-15)9-10-17-11-13-18(14-12-17)19(20)21-4-2/h3,5-8,11-14H,1,4H2,2H3
InChIKeyRWLGMZFXSROLHA-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.91
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-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927
ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate
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ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-prop-2-enoylbenzoate
CID 14093547
ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324
ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate
CID 67947952
ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
CID 132574943
ethyl 4-(3-cyanoprop-1-ynyl)benzoate
CID 170475928
[2-(4-methylphenyl)-2-oxoethyl] 4-ethenylbenzoate
CID 139830728

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate (CID 132532578) is ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate is C=Cc1ccc(C#Cc2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate?
The InChIKey is RWLGMZFXSROLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2/c1-3-15-5-7-16(8-6-15)9-10-17-11-13-18(14-12-17)19(20)21-4-2/h3,5-8,11-14H,1,4H2,2H3.
What are the key properties of ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate?
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate has a molecular weight of 276.34 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate is sourced from PubChem (CID 132532578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).