cyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline

C21H12Cl2FNO3 — CID 174894059

IUPACcyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline
SMILESFc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1.O=C1C=CC(=O)C=C1
InChIInChI=1S/C15H8Cl2FNO.C6H4O2/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11;7-5-1-2-6(8)4-3-5/h1-8H;1-4H
InChIKeyQIZCJSXCUNFXEB-UHFFFAOYSA-N
MW416.24 g/mol
LogP5.72
Rot. Bonds2

About cyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline

cyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline (PubChem CID 174894059) has the molecular formula C21H12Cl2FNO3 and a molecular weight of 416.24 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline
PubChem CID174894059
Molecular FormulaC21H12Cl2FNO3
Molecular Weight416.24 g/mol
Exact Mass415.02
IUPAC Namecyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline
SMILESFc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1.O=C1C=CC(=O)C=C1
InChIInChI=1S/C15H8Cl2FNO.C6H4O2/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11;7-5-1-2-6(8)4-3-5/h1-8H;1-4H
InChIKeyQIZCJSXCUNFXEB-UHFFFAOYSA-N
XLogP5.72
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.24
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

5,7-dichloro-4-(2,3,5,6-tetradeuterio-4-fluorophenoxy)quinoline
CID 162640741
5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide
CID 87140686
5,7-dichloro-4-(4-fluorophenoxy)quinolin-3-ol
CID 139595102
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline
CID 87072831
4,5,7-trichloroquinoline
CID 615835
7-chloro-6-(4-fluorophenoxy)quinazoline
CID 18925108
7-chloro-4-(3-fluorophenoxy)quinoline
CID 19879037
7-(4-fluorophenoxy)thieno[3,2-b]pyridine
CID 73354059
7-chloro-4-phenoxyquinoline;hydrochloride
CID 86033185
7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide
CID 158533752
1-chloro-8-(4-fluorophenoxy)-2,7-naphthyridine
CID 118875058
5,7-dichloro-4-phenylquinoline
CID 117062319

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline (CID 174894059) is cyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline is Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1.O=C1C=CC(=O)C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline?
The InChIKey is QIZCJSXCUNFXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2FNO.C6H4O2/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11;7-5-1-2-6(8)4-3-5/h1-8H;1-4H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline?
cyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline has a molecular weight of 416.24 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;5,7-dichloro-4-(4-fluorophenoxy)quinoline is sourced from PubChem (CID 174894059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).