(5,7-dichloro-2-methylquinolin-8-yl) 2-(4-bromophenyl)acetate

C18H12BrCl2NO2 — CID 5021915

IUPAC(5,7-dichloro-2-methylquinolin-8-yl) 2-(4-bromophenyl)acetate
SMILESCc1ccc2c(Cl)cc(Cl)c(OC(=O)Cc3ccc(Br)cc3)c2n1
InChIInChI=1S/C18H12BrCl2NO2/c1-10-2-7-13-14(20)9-15(21)18(17(13)22-10)24-16(23)8-11-3-5-12(19)6-4-11/h2-7,9H,8H2,1H3
InChIKeyBFUIAZWTOWNSJE-UHFFFAOYSA-N
MW425.11 g/mol
LogP5.76
Rot. Bonds3

About (5,7-dichloro-2-methylquinolin-8-yl) 2-(4-bromophenyl)acetate

(5,7-dichloro-2-methylquinolin-8-yl) 2-(4-bromophenyl)acetate (PubChem CID 5021915) has the molecular formula C18H12BrCl2NO2 and a molecular weight of 425.11 g/mol. Its IUPAC name is (5,7-dichloro-2-methylquinolin-8-yl) 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name(5,7-dichloro-2-methylquinolin-8-yl) 2-(4-bromophenyl)acetate
PubChem CID5021915
Molecular FormulaC18H12BrCl2NO2
Molecular Weight425.11 g/mol
Exact Mass422.94
IUPAC Name(5,7-dichloro-2-methylquinolin-8-yl) 2-(4-bromophenyl)acetate
SMILESCc1ccc2c(Cl)cc(Cl)c(OC(=O)Cc3ccc(Br)cc3)c2n1
InChIInChI=1S/C18H12BrCl2NO2/c1-10-2-7-13-14(20)9-15(21)18(17(13)22-10)24-16(23)8-11-3-5-12(19)6-4-11/h2-7,9H,8H2,1H3
InChIKeyBFUIAZWTOWNSJE-UHFFFAOYSA-N
XLogP5.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.11
LogP ≤ 55.76
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) 3-bromobenzoate
CID 4567220
4-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]benzamide
CID 27311006
N-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-2-phenylacetamide
CID 16568919
1-(5,7-dichloro-2-methylquinolin-8-yl)oxypentan-2-one
CID 62041878
(5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate
CID 5162036
(5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate
CID 4530817
(5,7-dichloro-2-methylquinolin-8-yl) 3,5-dimethoxy-4-methylbenzoate
CID 3921898
6-(5,7-dichloro-2-methylquinolin-8-yl)oxyhexan-2-one
CID 62033445
[2-(methylamino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
CID 4595999
2-amino-3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropanoic acid
CID 65442005
methyl 2-(5,7-dichloro-2-methylquinolin-8-yl)oxypropanoate
CID 60626066
(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate
CID 5129890

Frequently Asked Questions

What is the IUPAC name of (5,7-dichloro-2-methylquinolin-8-yl) 2-(4-bromophenyl)acetate?
The IUPAC name of (5,7-dichloro-2-methylquinolin-8-yl) 2-(4-bromophenyl)acetate (CID 5021915) is (5,7-dichloro-2-methylquinolin-8-yl) 2-(4-bromophenyl)acetate.
What is the SMILES notation for (5,7-dichloro-2-methylquinolin-8-yl) 2-(4-bromophenyl)acetate?
The canonical SMILES for (5,7-dichloro-2-methylquinolin-8-yl) 2-(4-bromophenyl)acetate is Cc1ccc2c(Cl)cc(Cl)c(OC(=O)Cc3ccc(Br)cc3)c2n1.
What is the InChIKey of (5,7-dichloro-2-methylquinolin-8-yl) 2-(4-bromophenyl)acetate?
The InChIKey is BFUIAZWTOWNSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrCl2NO2/c1-10-2-7-13-14(20)9-15(21)18(17(13)22-10)24-16(23)8-11-3-5-12(19)6-4-11/h2-7,9H,8H2,1H3.
What are the key properties of (5,7-dichloro-2-methylquinolin-8-yl) 2-(4-bromophenyl)acetate?
(5,7-dichloro-2-methylquinolin-8-yl) 2-(4-bromophenyl)acetate has a molecular weight of 425.11 g/mol, XLogP of 5.76, 3 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) 2-(4-bromophenyl)acetate is sourced from PubChem (CID 5021915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).