6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C21H19F2NO5 — CID 22179179

IUPAC6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC1(C)C(=O)C(C(=O)c2ccc(OC(F)F)c3ncccc23)C(=O)C(C)(C)C1=O
InChIInChI=1S/C21H19F2NO5/c1-20(2)16(26)13(17(27)21(3,4)18(20)28)15(25)11-7-8-12(29-19(22)23)14-10(11)6-5-9-24-14/h5-9,13,19H,1-4H3
InChIKeyBLTDWLYYKRRALG-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.41
Rot. Bonds4

About 6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 22179179) has the molecular formula C21H19F2NO5 and a molecular weight of 403.38 g/mol. Its IUPAC name is 6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID22179179
Molecular FormulaC21H19F2NO5
Molecular Weight403.38 g/mol
Exact Mass403.12
IUPAC Name6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC1(C)C(=O)C(C(=O)c2ccc(OC(F)F)c3ncccc23)C(=O)C(C)(C)C1=O
InChIInChI=1S/C21H19F2NO5/c1-20(2)16(26)13(17(27)21(3,4)18(20)28)15(25)11-7-8-12(29-19(22)23)14-10(11)6-5-9-24-14/h5-9,13,19H,1-4H3
InChIKeyBLTDWLYYKRRALG-UHFFFAOYSA-N
XLogP3.41
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.41
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 6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 22179179) is 6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CC1(C)C(=O)C(C(=O)c2ccc(OC(F)F)c3ncccc23)C(=O)C(C)(C)C1=O.
What is the InChIKey of 6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is BLTDWLYYKRRALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO5/c1-20(2)16(26)13(17(27)21(3,4)18(20)28)15(25)11-7-8-12(29-19(22)23)14-10(11)6-5-9-24-14/h5-9,13,19H,1-4H3.
What are the key properties of 6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 403.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 22179179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).