[2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate

C27H19NO2 — CID 141407531

IUPAC[2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc2ccc(/C=C/c3c4ccccc4cc4ccccc34)nc12
InChIInChI=1S/C27H19NO2/c1-18(29)30-26-12-6-9-19-13-14-22(28-27(19)26)15-16-25-23-10-4-2-7-20(23)17-21-8-3-5-11-24(21)25/h2-17H,1H3/b16-15+
InChIKeyUHYNAQIYPUGJQY-FOCLMDBBSA-N
MW389.45 g/mol
LogP6.64
Rot. Bonds3

About [2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate

[2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate (PubChem CID 141407531) has the molecular formula C27H19NO2 and a molecular weight of 389.45 g/mol. Its IUPAC name is [2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate.

Molecular Properties

Compound Name[2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate
PubChem CID141407531
Molecular FormulaC27H19NO2
Molecular Weight389.45 g/mol
Exact Mass389.14
IUPAC Name[2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc2ccc(/C=C/c3c4ccccc4cc4ccccc34)nc12
InChIInChI=1S/C27H19NO2/c1-18(29)30-26-12-6-9-19-13-14-22(28-27(19)26)15-16-25-23-10-4-2-7-20(23)17-21-8-3-5-11-24(21)25/h2-17H,1H3/b16-15+
InChIKeyUHYNAQIYPUGJQY-FOCLMDBBSA-N
XLogP6.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-2-phenylethenyl]quinolin-8-yl] acetate
CID 6475026
[2-[2-(3-fluorophenyl)ethenyl]quinolin-8-yl] acetate
CID 3518506
[2-[(E)-2-(3-acetyloxy-4-methoxyphenyl)ethenyl]quinolin-8-yl] acetate
CID 7135843
[2-[(E)-2-(2-acetyloxy-3-methoxyphenyl)ethenyl]quinolin-8-yl] acetate
CID 7135840
[2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide
CID 54612106
[2-[2-(9H-fluoren-1-yl)ethenyl]quinolin-8-yl] acetate
CID 141155048
[2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate
CID 5350243
(9-ethenylanthracen-1-yl) acetate
CID 87197961
[2,4-dichloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate
CID 2949472
[2-[2-(3-fluorophenyl)ethenyl]quinolin-8-yl] propanoate
CID 2935917
[2-methoxy-5-[2-(8-phenylmethoxyquinolin-2-yl)ethenyl]phenyl] acetate
CID 5055101
[2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate
CID 2949467

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate?
The IUPAC name of [2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate (CID 141407531) is [2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate.
What is the SMILES notation for [2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate?
The canonical SMILES for [2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate is CC(=O)Oc1cccc2ccc(/C=C/c3c4ccccc4cc4ccccc34)nc12.
What is the InChIKey of [2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate?
The InChIKey is UHYNAQIYPUGJQY-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H19NO2/c1-18(29)30-26-12-6-9-19-13-14-22(28-27(19)26)15-16-25-23-10-4-2-7-20(23)17-21-8-3-5-11-24(21)25/h2-17H,1H3/b16-15+.
What are the key properties of [2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate?
[2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate has a molecular weight of 389.45 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate is sourced from PubChem (CID 141407531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).