quinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate

C21H23NO3 — CID 76677260

IUPACquinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate
SMILESCCC=CCC1C(=O)CCC1CC(=O)Oc1cccc2cccnc12
InChIInChI=1S/C21H23NO3/c1-2-3-4-9-17-16(11-12-18(17)23)14-20(24)25-19-10-5-7-15-8-6-13-22-21(15)19/h3-8,10,13,16-17H,2,9,11-12,14H2,1H3
InChIKeyAFOGJOMDCIQZNM-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.48
Rot. Bonds6

About quinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate

quinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate (PubChem CID 76677260) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is quinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate.

Molecular Properties

Compound Namequinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate
PubChem CID76677260
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namequinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate
SMILESCCC=CCC1C(=O)CCC1CC(=O)Oc1cccc2cccnc12
InChIInChI=1S/C21H23NO3/c1-2-3-4-9-17-16(11-12-18(17)23)14-20(24)25-19-10-5-7-15-8-6-13-22-21(15)19/h3-8,10,13,16-17H,2,9,11-12,14H2,1H3
InChIKeyAFOGJOMDCIQZNM-UHFFFAOYSA-N
XLogP4.48
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate?
The IUPAC name of quinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate (CID 76677260) is quinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate.
What is the SMILES notation for quinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate?
The canonical SMILES for quinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate is CCC=CCC1C(=O)CCC1CC(=O)Oc1cccc2cccnc12.
What is the InChIKey of quinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate?
The InChIKey is AFOGJOMDCIQZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-3-4-9-17-16(11-12-18(17)23)14-20(24)25-19-10-5-7-15-8-6-13-22-21(15)19/h3-8,10,13,16-17H,2,9,11-12,14H2,1H3.
What are the key properties of quinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate?
quinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate has a molecular weight of 337.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate is sourced from PubChem (CID 76677260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).