3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione

C21H27NO4 — CID 172841996

IUPAC3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione
SMILESCCC(=O)C(CC(=O)C1CC(C)(C)c2ccccc2N1C(C)=O)C(C)=O
InChIInChI=1S/C21H27NO4/c1-6-19(25)15(13(2)23)11-20(26)18-12-21(4,5)16-9-7-8-10-17(16)22(18)14(3)24/h7-10,15,18H,6,11-12H2,1-5H3
InChIKeyWXLKRBHEADFCAY-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.23
Rot. Bonds6

About 3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione

3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione (PubChem CID 172841996) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione.

Molecular Properties

Compound Name3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione
PubChem CID172841996
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione
SMILESCCC(=O)C(CC(=O)C1CC(C)(C)c2ccccc2N1C(C)=O)C(C)=O
InChIInChI=1S/C21H27NO4/c1-6-19(25)15(13(2)23)11-20(26)18-12-21(4,5)16-9-7-8-10-17(16)22(18)14(3)24/h7-10,15,18H,6,11-12H2,1-5H3
InChIKeyWXLKRBHEADFCAY-UHFFFAOYSA-N
XLogP3.23
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione?
The IUPAC name of 3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione (CID 172841996) is 3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione.
What is the SMILES notation for 3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione?
The canonical SMILES for 3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione is CCC(=O)C(CC(=O)C1CC(C)(C)c2ccccc2N1C(C)=O)C(C)=O.
What is the InChIKey of 3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione?
The InChIKey is WXLKRBHEADFCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-6-19(25)15(13(2)23)11-20(26)18-12-21(4,5)16-9-7-8-10-17(16)22(18)14(3)24/h7-10,15,18H,6,11-12H2,1-5H3.
What are the key properties of 3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione?
3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione has a molecular weight of 357.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione is sourced from PubChem (CID 172841996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).