2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione

C20H21NO4 — CID 86097074

IUPAC2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione
SMILESCCCC(=O)C1C(=O)CC(c2cc3ccccc3nc2OC)CC1=O
InChIInChI=1S/C20H21NO4/c1-3-6-16(22)19-17(23)10-13(11-18(19)24)14-9-12-7-4-5-8-15(12)21-20(14)25-2/h4-5,7-9,13,19H,3,6,10-11H2,1-2H3
InChIKeyIQQOVGAKRIEDAM-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.24
Rot. Bonds5

About 2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione

2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione (PubChem CID 86097074) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione
PubChem CID86097074
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione
SMILESCCCC(=O)C1C(=O)CC(c2cc3ccccc3nc2OC)CC1=O
InChIInChI=1S/C20H21NO4/c1-3-6-16(22)19-17(23)10-13(11-18(19)24)14-9-12-7-4-5-8-15(12)21-20(14)25-2/h4-5,7-9,13,19H,3,6,10-11H2,1-2H3
InChIKeyIQQOVGAKRIEDAM-UHFFFAOYSA-N
XLogP3.24
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione?
The IUPAC name of 2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione (CID 86097074) is 2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione?
The canonical SMILES for 2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione is CCCC(=O)C1C(=O)CC(c2cc3ccccc3nc2OC)CC1=O.
What is the InChIKey of 2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione?
The InChIKey is IQQOVGAKRIEDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-6-16(22)19-17(23)10-13(11-18(19)24)14-9-12-7-4-5-8-15(12)21-20(14)25-2/h4-5,7-9,13,19H,3,6,10-11H2,1-2H3.
What are the key properties of 2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione?
2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione has a molecular weight of 339.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 86097074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).