2-butanoyl-5-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione

C21H23NO5 — CID 86097078

IUPAC2-butanoyl-5-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione
SMILESCCCC(=O)C1C(=O)CC(c2cc3cc(OC)ccc3nc2OC)CC1=O
InChIInChI=1S/C21H23NO5/c1-4-5-17(23)20-18(24)10-12(11-19(20)25)15-9-13-8-14(26-2)6-7-16(13)22-21(15)27-3/h6-9,12,20H,4-5,10-11H2,1-3H3
InChIKeyIGQXKAZLXVZWKN-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.25
Rot. Bonds6

About 2-butanoyl-5-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione

2-butanoyl-5-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione (PubChem CID 86097078) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-butanoyl-5-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-butanoyl-5-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione
PubChem CID86097078
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name2-butanoyl-5-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione
SMILESCCCC(=O)C1C(=O)CC(c2cc3cc(OC)ccc3nc2OC)CC1=O
InChIInChI=1S/C21H23NO5/c1-4-5-17(23)20-18(24)10-12(11-19(20)25)15-9-13-8-14(26-2)6-7-16(13)22-21(15)27-3/h6-9,12,20H,4-5,10-11H2,1-3H3
InChIKeyIGQXKAZLXVZWKN-UHFFFAOYSA-N
XLogP3.25
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione?
The IUPAC name of 2-butanoyl-5-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione (CID 86097078) is 2-butanoyl-5-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-butanoyl-5-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione?
The canonical SMILES for 2-butanoyl-5-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione is CCCC(=O)C1C(=O)CC(c2cc3cc(OC)ccc3nc2OC)CC1=O.
What is the InChIKey of 2-butanoyl-5-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione?
The InChIKey is IGQXKAZLXVZWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-5-17(23)20-18(24)10-12(11-19(20)25)15-9-13-8-14(26-2)6-7-16(13)22-21(15)27-3/h6-9,12,20H,4-5,10-11H2,1-3H3.
What are the key properties of 2-butanoyl-5-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione?
2-butanoyl-5-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione has a molecular weight of 369.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-5-(2,6-dimethoxyquinolin-3-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 86097078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).