7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione

C17H9BrF3NO4 — CID 142429725

IUPAC7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
SMILESCOC1=C(Br)C(=O)c2nc(-c3cccc(OC(F)(F)F)c3)ccc2C1=O
InChIInChI=1S/C17H9BrF3NO4/c1-25-16-12(18)15(24)13-10(14(16)23)5-6-11(22-13)8-3-2-4-9(7-8)26-17(19,20)21/h2-7H,1H3
InChIKeyYZIUONWECLDWFE-UHFFFAOYSA-N
MW428.16 g/mol
LogP4.28
Rot. Bonds3

About 7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione

7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione (PubChem CID 142429725) has the molecular formula C17H9BrF3NO4 and a molecular weight of 428.16 g/mol. Its IUPAC name is 7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione.

Molecular Properties

Compound Name7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
PubChem CID142429725
Molecular FormulaC17H9BrF3NO4
Molecular Weight428.16 g/mol
Exact Mass426.97
IUPAC Name7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
SMILESCOC1=C(Br)C(=O)c2nc(-c3cccc(OC(F)(F)F)c3)ccc2C1=O
InChIInChI=1S/C17H9BrF3NO4/c1-25-16-12(18)15(24)13-10(14(16)23)5-6-11(22-13)8-3-2-4-9(7-8)26-17(19,20)21/h2-7H,1H3
InChIKeyYZIUONWECLDWFE-UHFFFAOYSA-N
XLogP4.28
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.16
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

7-Amino-2-[4-(difluoromethoxy)phenyl]quinoline-5,8-dione
CID 147382735
7-(4-Fluorophenoxy)-2-methylquinoline-5,8-dione
CID 163360806
2-Methoxy-4-phenyl-5,8-quinolinedione
CID 132276245
2-(3-methoxyphenyl)-7,8-dihydro-6H-quinolin-5-one
CID 69289279
2-Methyl-7-[4-(trifluoromethyl)phenoxy]quinoline-5,8-dione
CID 163360811
(4-Methoxyphenyl)[6-(trifluoromethyl)pyridin-2-yl]methanone
CID 86197789
7-Bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
CID 142429695
6-Methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
CID 142429737
7-Azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
CID 142429746
7-Amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
CID 142747569
7-Amino-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
CID 146443970
7-Bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione
CID 162395499

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
The IUPAC name of 7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione (CID 142429725) is 7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione.
What is the SMILES notation for 7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
The canonical SMILES for 7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione is COC1=C(Br)C(=O)c2nc(-c3cccc(OC(F)(F)F)c3)ccc2C1=O.
What is the InChIKey of 7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
The InChIKey is YZIUONWECLDWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF3NO4/c1-25-16-12(18)15(24)13-10(14(16)23)5-6-11(22-13)8-3-2-4-9(7-8)26-17(19,20)21/h2-7H,1H3.
What are the key properties of 7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione has a molecular weight of 428.16 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione is sourced from PubChem (CID 142429725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).