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

C19H18BrNO2 — CID 142738542

IUPACethyl 3-[4-amino-3-[2-(3-bromophenyl)ethynyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N)c(C#Cc2cccc(Br)c2)c1
InChIInChI=1S/C19H18BrNO2/c1-2-23-19(22)11-8-15-7-10-18(21)16(12-15)9-6-14-4-3-5-17(20)13-14/h3-5,7,10,12-13H,2,8,11,21H2,1H3
InChIKeyDWOVGJXXUGUVOL-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.93
Rot. Bonds4

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

ethyl 3-[4-amino-3-[2-(3-bromophenyl)ethynyl]phenyl]propanoate (PubChem CID 142738542) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is ethyl 3-[4-amino-3-[2-(3-bromophenyl)ethynyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-amino-3-[2-(3-bromophenyl)ethynyl]phenyl]propanoate
PubChem CID142738542
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC Nameethyl 3-[4-amino-3-[2-(3-bromophenyl)ethynyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N)c(C#Cc2cccc(Br)c2)c1
InChIInChI=1S/C19H18BrNO2/c1-2-23-19(22)11-8-15-7-10-18(21)16(12-15)9-6-14-4-3-5-17(20)13-14/h3-5,7,10,12-13H,2,8,11,21H2,1H3
InChIKeyDWOVGJXXUGUVOL-UHFFFAOYSA-N
XLogP3.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-amino-3-[2-(3-bromophenyl)ethynyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-amino-3-[2-(3-bromophenyl)ethynyl]phenyl]propanoate (CID 142738542) is ethyl 3-[4-amino-3-[2-(3-bromophenyl)ethynyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-amino-3-[2-(3-bromophenyl)ethynyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-amino-3-[2-(3-bromophenyl)ethynyl]phenyl]propanoate is CCOC(=O)CCc1ccc(N)c(C#Cc2cccc(Br)c2)c1.
What is the InChIKey of ethyl 3-[4-amino-3-[2-(3-bromophenyl)ethynyl]phenyl]propanoate?
The InChIKey is DWOVGJXXUGUVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO2/c1-2-23-19(22)11-8-15-7-10-18(21)16(12-15)9-6-14-4-3-5-17(20)13-14/h3-5,7,10,12-13H,2,8,11,21H2,1H3.
What are the key properties of ethyl 3-[4-amino-3-[2-(3-bromophenyl)ethynyl]phenyl]propanoate?
ethyl 3-[4-amino-3-[2-(3-bromophenyl)ethynyl]phenyl]propanoate has a molecular weight of 372.26 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-amino-3-[2-(3-bromophenyl)ethynyl]phenyl]propanoate is sourced from PubChem (CID 142738542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).