(5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate

C17H10BrCl2NO2 — CID 4567220

IUPAC(5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate
SMILESCc1ccc2c(Cl)cc(Cl)c(OC(=O)c3cccc(Br)c3)c2n1
InChIInChI=1S/C17H10BrCl2NO2/c1-9-5-6-12-13(19)8-14(20)16(15(12)21-9)23-17(22)10-3-2-4-11(18)7-10/h2-8H,1H3
InChIKeyICSBPOIUCHPVCZ-UHFFFAOYSA-N
MW411.08 g/mol
LogP5.83
Rot. Bonds2

About (5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate

(5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate (PubChem CID 4567220) has the molecular formula C17H10BrCl2NO2 and a molecular weight of 411.08 g/mol. Its IUPAC name is (5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate.

Molecular Properties

Compound Name(5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate
PubChem CID4567220
Molecular FormulaC17H10BrCl2NO2
Molecular Weight411.08 g/mol
Exact Mass408.93
IUPAC Name(5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate
SMILESCc1ccc2c(Cl)cc(Cl)c(OC(=O)c3cccc(Br)c3)c2n1
InChIInChI=1S/C17H10BrCl2NO2/c1-9-5-6-12-13(19)8-14(20)16(15(12)21-9)23-17(22)10-3-2-4-11(18)7-10/h2-8H,1H3
InChIKeyICSBPOIUCHPVCZ-UHFFFAOYSA-N
XLogP5.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.08
LogP ≤ 55.83
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

(5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate
CID 4530817
(5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate
CID 3896929
(5,7-dichloro-2-methylquinolin-8-yl) 3,5-dimethoxy-4-methylbenzoate
CID 3921898
(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate
CID 5129890
(5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate
CID 5162036
(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 5137264
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
N-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]benzamide
CID 16569547
(2,4-dichloronaphthalen-1-yl) 3-methylbenzoate
CID 91710398
(2-methylphenyl) 3-bromobenzoate
CID 530789
[4-(hydrazinecarbonyl)-2,6-dimethylphenyl] 3-bromobenzoate
CID 129452144
(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate
CID 19181611

Frequently Asked Questions

What is the IUPAC name of (5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate?
The IUPAC name of (5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate (CID 4567220) is (5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate.
What is the SMILES notation for (5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate?
The canonical SMILES for (5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate is Cc1ccc2c(Cl)cc(Cl)c(OC(=O)c3cccc(Br)c3)c2n1.
What is the InChIKey of (5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate?
The InChIKey is ICSBPOIUCHPVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrCl2NO2/c1-9-5-6-12-13(19)8-14(20)16(15(12)21-9)23-17(22)10-3-2-4-11(18)7-10/h2-8H,1H3.
What are the key properties of (5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate?
(5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate has a molecular weight of 411.08 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate is sourced from PubChem (CID 4567220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).