(5,7-dichloroquinolin-8-yl) 2-bromobenzoate

C16H8BrCl2NO2 — CID 4196759

IUPAC(5,7-dichloroquinolin-8-yl) 2-bromobenzoate
SMILESO=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1ccccc1Br
InChIInChI=1S/C16H8BrCl2NO2/c17-11-6-2-1-4-9(11)16(21)22-15-13(19)8-12(18)10-5-3-7-20-14(10)15/h1-8H
InChIKeyDOKAJIRCMIBNRB-UHFFFAOYSA-N
MW397.06 g/mol
LogP5.52
Rot. Bonds2

About (5,7-dichloroquinolin-8-yl) 2-bromobenzoate

(5,7-dichloroquinolin-8-yl) 2-bromobenzoate (PubChem CID 4196759) has the molecular formula C16H8BrCl2NO2 and a molecular weight of 397.06 g/mol. Its IUPAC name is (5,7-dichloroquinolin-8-yl) 2-bromobenzoate.

Molecular Properties

Compound Name(5,7-dichloroquinolin-8-yl) 2-bromobenzoate
PubChem CID4196759
Molecular FormulaC16H8BrCl2NO2
Molecular Weight397.06 g/mol
Exact Mass394.91
IUPAC Name(5,7-dichloroquinolin-8-yl) 2-bromobenzoate
SMILESO=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1ccccc1Br
InChIInChI=1S/C16H8BrCl2NO2/c17-11-6-2-1-4-9(11)16(21)22-15-13(19)8-12(18)10-5-3-7-20-14(10)15/h1-8H
InChIKeyDOKAJIRCMIBNRB-UHFFFAOYSA-N
XLogP5.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.06
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4-dichlorophenyl) 2-bromobenzoate
CID 532491
7-bromo-5-chloro-8-methoxyquinoline
CID 58763008
2-chloro-N-(5,7-dichloroquinolin-8-yl)benzamide
CID 122229021
(5,7-dichloroquinolin-8-yl) benzenesulfonate
CID 2279090
(5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate
CID 21210191
(2-bromobenzoyl) 2-chlorobenzoate
CID 88812522
bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate
CID 54423741
5-chloro-8-hydroxyquinoline-7-carboxylic acid
CID 14534767
(2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate
CID 91726264
5,7-dichloroquinolin-8-ol;nickel
CID 175096460
[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate
CID 4514076
8-[(2S)-butan-2-yl]oxy-5,7-dichloroquinoline
CID 100613714

Frequently Asked Questions

What is the IUPAC name of (5,7-dichloroquinolin-8-yl) 2-bromobenzoate?
The IUPAC name of (5,7-dichloroquinolin-8-yl) 2-bromobenzoate (CID 4196759) is (5,7-dichloroquinolin-8-yl) 2-bromobenzoate.
What is the SMILES notation for (5,7-dichloroquinolin-8-yl) 2-bromobenzoate?
The canonical SMILES for (5,7-dichloroquinolin-8-yl) 2-bromobenzoate is O=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1ccccc1Br.
What is the InChIKey of (5,7-dichloroquinolin-8-yl) 2-bromobenzoate?
The InChIKey is DOKAJIRCMIBNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrCl2NO2/c17-11-6-2-1-4-9(11)16(21)22-15-13(19)8-12(18)10-5-3-7-20-14(10)15/h1-8H.
What are the key properties of (5,7-dichloroquinolin-8-yl) 2-bromobenzoate?
(5,7-dichloroquinolin-8-yl) 2-bromobenzoate has a molecular weight of 397.06 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dichloroquinolin-8-yl) 2-bromobenzoate is sourced from PubChem (CID 4196759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).