methyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate

C13H10Br2ClNO3 — CID 83224029

IUPACmethyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate
SMILESCOC(=O)CCOc1c(Br)cc(Br)c2ccc(Cl)nc12
InChIInChI=1S/C13H10Br2ClNO3/c1-19-11(18)4-5-20-13-9(15)6-8(14)7-2-3-10(16)17-12(7)13/h2-3,6H,4-5H2,1H3
InChIKeyFCPJRNSOKKDAJJ-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.36
Rot. Bonds4

About methyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate

methyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate (PubChem CID 83224029) has the molecular formula C13H10Br2ClNO3 and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate.

Molecular Properties

Compound Namemethyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate
PubChem CID83224029
Molecular FormulaC13H10Br2ClNO3
Molecular Weight423.49 g/mol
Exact Mass420.87
IUPAC Namemethyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate
SMILESCOC(=O)CCOc1c(Br)cc(Br)c2ccc(Cl)nc12
InChIInChI=1S/C13H10Br2ClNO3/c1-19-11(18)4-5-20-13-9(15)6-8(14)7-2-3-10(16)17-12(7)13/h2-3,6H,4-5H2,1H3
InChIKeyFCPJRNSOKKDAJJ-UHFFFAOYSA-N
XLogP4.36
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one
CID 83223673
2-(5,7-dibromo-2-chloroquinolin-8-yl)oxy-N-ethylethanamine
CID 83223674
methyl 3-(2,4,6-tribromophenoxy)propanoate
CID 29005554
N-[2-(5,7-dibromo-2-chloroquinolin-8-yl)oxyethyl]-2-methylpropan-2-amine
CID 83171916
methyl 4-(2,4,6-tribromophenoxy)butanoate
CID 43378196
ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate
CID 83172289
hydrazinyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate
CID 83172049
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
methyl 3-(6-bromonaphthalen-2-yl)oxypropanoate
CID 28879850
methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate
CID 63949097
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate?
The IUPAC name of methyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate (CID 83224029) is methyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate.
What is the SMILES notation for methyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate?
The canonical SMILES for methyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate is COC(=O)CCOc1c(Br)cc(Br)c2ccc(Cl)nc12.
What is the InChIKey of methyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate?
The InChIKey is FCPJRNSOKKDAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2ClNO3/c1-19-11(18)4-5-20-13-9(15)6-8(14)7-2-3-10(16)17-12(7)13/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate?
methyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate has a molecular weight of 423.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate is sourced from PubChem (CID 83224029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).