ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate

C17H15NO2 — CID 20689324

IUPACethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2cccc(N)c2)cc1
InChIInChI=1S/C17H15NO2/c1-2-20-17(19)15-10-8-13(9-11-15)6-7-14-4-3-5-16(18)12-14/h3-5,8-12H,2,18H2,1H3
InChIKeyPMMTWVLKODZQLL-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.85
Rot. Bonds2

About ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate

ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate (PubChem CID 20689324) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
PubChem CID20689324
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Nameethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2cccc(N)c2)cc1
InChIInChI=1S/C17H15NO2/c1-2-20-17(19)15-10-8-13(9-11-15)6-7-14-4-3-5-16(18)12-14/h3-5,8-12H,2,18H2,1H3
InChIKeyPMMTWVLKODZQLL-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'}

Analyze ethyl 4-[2-(3-aminophenyl)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-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate
CID 67947952
ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
CID 132574943
ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575
ethyl 4-aminobenzoate
CID 2337
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
CID 132532578
ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate
CID 45378561
2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate
CID 70629829
3-[2-(4-propoxyphenyl)ethynyl]aniline
CID 62802758
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate (CID 20689324) is ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2cccc(N)c2)cc1.
What is the InChIKey of ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate?
The InChIKey is PMMTWVLKODZQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-2-20-17(19)15-10-8-13(9-11-15)6-7-14-4-3-5-16(18)12-14/h3-5,8-12H,2,18H2,1H3.
What are the key properties of ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate?
ethyl 4-[2-(3-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-(3-aminophenyl)ethynyl]benzoate is sourced from PubChem (CID 20689324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).