ethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate

C20H21NO3 — CID 142738568

IUPACethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N)c(C#Cc2ccccc2OC)c1
InChIInChI=1S/C20H21NO3/c1-3-24-20(22)13-9-15-8-12-18(21)17(14-15)11-10-16-6-4-5-7-19(16)23-2/h4-8,12,14H,3,9,13,21H2,1-2H3
InChIKeyUCTSSTAGXVBZBZ-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.17
Rot. Bonds5

About ethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate

ethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate (PubChem CID 142738568) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate
PubChem CID142738568
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N)c(C#Cc2ccccc2OC)c1
InChIInChI=1S/C20H21NO3/c1-3-24-20(22)13-9-15-8-12-18(21)17(14-15)11-10-16-6-4-5-7-19(16)23-2/h4-8,12,14H,3,9,13,21H2,1-2H3
InChIKeyUCTSSTAGXVBZBZ-UHFFFAOYSA-N
XLogP3.17
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate (CID 142738568) is ethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate is CCOC(=O)CCc1ccc(N)c(C#Cc2ccccc2OC)c1.
What is the InChIKey of ethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate?
The InChIKey is UCTSSTAGXVBZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-24-20(22)13-9-15-8-12-18(21)17(14-15)11-10-16-6-4-5-7-19(16)23-2/h4-8,12,14H,3,9,13,21H2,1-2H3.
What are the key properties of ethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate?
ethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate has a molecular weight of 323.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate is sourced from PubChem (CID 142738568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).