[2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate

C21H18N2O3 — CID 5342169

IUPAC[2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate
SMILESCC(=O)Nc1ccccc1/C=C/c1ccc2cccc(OC(C)=O)c2n1
InChIInChI=1S/C21H18N2O3/c1-14(24)22-19-8-4-3-6-16(19)10-12-18-13-11-17-7-5-9-20(21(17)23-18)26-15(2)25/h3-13H,1-2H3,(H,22,24)/b12-10+
InChIKeyAOFRHMXTMRCMKO-ZRDIBKRKSA-N
MW346.39 g/mol
LogP4.29
Rot. Bonds4

About [2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate

[2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate (PubChem CID 5342169) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is [2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate.

Molecular Properties

Compound Name[2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate
PubChem CID5342169
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name[2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate
SMILESCC(=O)Nc1ccccc1/C=C/c1ccc2cccc(OC(C)=O)c2n1
InChIInChI=1S/C21H18N2O3/c1-14(24)22-19-8-4-3-6-16(19)10-12-18-13-11-17-7-5-9-20(21(17)23-18)26-15(2)25/h3-13H,1-2H3,(H,22,24)/b12-10+
InChIKeyAOFRHMXTMRCMKO-ZRDIBKRKSA-N
XLogP4.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate?
The IUPAC name of [2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate (CID 5342169) is [2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate.
What is the SMILES notation for [2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate?
The canonical SMILES for [2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate is CC(=O)Nc1ccccc1/C=C/c1ccc2cccc(OC(C)=O)c2n1.
What is the InChIKey of [2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate?
The InChIKey is AOFRHMXTMRCMKO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-14(24)22-19-8-4-3-6-16(19)10-12-18-13-11-17-7-5-9-20(21(17)23-18)26-15(2)25/h3-13H,1-2H3,(H,22,24)/b12-10+.
What are the key properties of [2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate?
[2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate has a molecular weight of 346.39 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(2-acetamidophenyl)ethenyl]quinolin-8-yl] acetate is sourced from PubChem (CID 5342169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).