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

C17H15NO2 — CID 132574943

IUPACethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccccc2N)cc1
InChIInChI=1S/C17H15NO2/c1-2-20-17(19)15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)18/h3-6,8-9,11-12H,2,18H2,1H3
InChIKeyLGQDADQBQYYVLZ-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.85
Rot. Bonds2

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

ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate (PubChem CID 132574943) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
PubChem CID132574943
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Nameethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccccc2N)cc1
InChIInChI=1S/C17H15NO2/c1-2-20-17(19)15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)18/h3-6,8-9,11-12H,2,18H2,1H3
InChIKeyLGQDADQBQYYVLZ-UHFFFAOYSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
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ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
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
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate
CID 67947952
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
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chloroethane;ethyl benzoate
CID 91175503

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate (CID 132574943) is ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccccc2N)cc1.
What is the InChIKey of ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate?
The InChIKey is LGQDADQBQYYVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-2-20-17(19)15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)18/h3-6,8-9,11-12H,2,18H2,1H3.
What are the key properties of ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate?
ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate has a molecular weight of 265.31 g/mol, XLogP of 2.85, 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-aminophenyl)ethynyl]benzoate is sourced from PubChem (CID 132574943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).