4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one

C13H10Br2ClNO2 — CID 83223673

IUPAC4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one
SMILESCC(=O)CCOc1c(Br)cc(Br)c2ccc(Cl)nc12
InChIInChI=1S/C13H10Br2ClNO2/c1-7(18)4-5-19-13-10(15)6-9(14)8-2-3-11(16)17-12(8)13/h2-3,6H,4-5H2,1H3
InChIKeyFRMRKOFZCLKMCR-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.77
Rot. Bonds4

About 4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one

4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one (PubChem CID 83223673) has the molecular formula C13H10Br2ClNO2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one.

Molecular Properties

Compound Name4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one
PubChem CID83223673
Molecular FormulaC13H10Br2ClNO2
Molecular Weight407.49 g/mol
Exact Mass404.88
IUPAC Name4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one
SMILESCC(=O)CCOc1c(Br)cc(Br)c2ccc(Cl)nc12
InChIInChI=1S/C13H10Br2ClNO2/c1-7(18)4-5-19-13-10(15)6-9(14)8-2-3-11(16)17-12(8)13/h2-3,6H,4-5H2,1H3
InChIKeyFRMRKOFZCLKMCR-UHFFFAOYSA-N
XLogP4.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one?
The IUPAC name of 4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one (CID 83223673) is 4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one.
What is the SMILES notation for 4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one?
The canonical SMILES for 4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one is CC(=O)CCOc1c(Br)cc(Br)c2ccc(Cl)nc12.
What is the InChIKey of 4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one?
The InChIKey is FRMRKOFZCLKMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2ClNO2/c1-7(18)4-5-19-13-10(15)6-9(14)8-2-3-11(16)17-12(8)13/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one?
4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one has a molecular weight of 407.49 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dibromo-2-chloroquinolin-8-yl)oxybutan-2-one is sourced from PubChem (CID 83223673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).