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

C17H14O3 — CID 22104575

IUPACethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccccc2O)cc1
InChIInChI=1S/C17H14O3/c1-2-20-17(19)15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)18/h3-6,8-9,11-12,18H,2H2,1H3
InChIKeyJPMSADVBYPFEOB-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.97
Rot. Bonds2

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

ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate (PubChem CID 22104575) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
PubChem CID22104575
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Nameethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccccc2O)cc1
InChIInChI=1S/C17H14O3/c1-2-20-17(19)15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)18/h3-6,8-9,11-12,18H,2H2,1H3
InChIKeyJPMSADVBYPFEOB-UHFFFAOYSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
CID 132574943
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
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-[2-(4-ethenylphenyl)ethynyl]benzoate
CID 132532578
ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate
CID 45378561
2-[2-(4-methylphenyl)ethynyl]phenol
CID 20579578
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate
CID 11577608
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate
CID 67947952

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate (CID 22104575) is ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccccc2O)cc1.
What is the InChIKey of ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate?
The InChIKey is JPMSADVBYPFEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c1-2-20-17(19)15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)18/h3-6,8-9,11-12,18H,2H2,1H3.
What are the key properties of ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate?
ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate has a molecular weight of 266.30 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 22104575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).