[2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate

C20H14ClNO4 — CID 5350243

IUPAC[2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc2ccc(/C=C/c3cc4c(cc3Cl)OCO4)nc12
InChIInChI=1S/C20H14ClNO4/c1-12(23)26-17-4-2-3-13-5-7-15(22-20(13)17)8-6-14-9-18-19(10-16(14)21)25-11-24-18/h2-10H,11H2,1H3/b8-6+
InChIKeyBJPGYSCAANWDHM-SOFGYWHQSA-N
MW367.79 g/mol
LogP4.71
Rot. Bonds3

About [2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate

[2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate (PubChem CID 5350243) has the molecular formula C20H14ClNO4 and a molecular weight of 367.79 g/mol. Its IUPAC name is [2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate.

Molecular Properties

Compound Name[2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate
PubChem CID5350243
Molecular FormulaC20H14ClNO4
Molecular Weight367.79 g/mol
Exact Mass367.06
IUPAC Name[2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc2ccc(/C=C/c3cc4c(cc3Cl)OCO4)nc12
InChIInChI=1S/C20H14ClNO4/c1-12(23)26-17-4-2-3-13-5-7-15(22-20(13)17)8-6-14-9-18-19(10-16(14)21)25-11-24-18/h2-10H,11H2,1H3/b8-6+
InChIKeyBJPGYSCAANWDHM-SOFGYWHQSA-N
XLogP4.71
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate?
The IUPAC name of [2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate (CID 5350243) is [2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate.
What is the SMILES notation for [2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate?
The canonical SMILES for [2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate is CC(=O)Oc1cccc2ccc(/C=C/c3cc4c(cc3Cl)OCO4)nc12.
What is the InChIKey of [2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate?
The InChIKey is BJPGYSCAANWDHM-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H14ClNO4/c1-12(23)26-17-4-2-3-13-5-7-15(22-20(13)17)8-6-14-9-18-19(10-16(14)21)25-11-24-18/h2-10H,11H2,1H3/b8-6+.
What are the key properties of [2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate?
[2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate has a molecular weight of 367.79 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate is sourced from PubChem (CID 5350243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).