6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one

C15H14Cl2INO2 — CID 83171643

IUPAC6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one
SMILESCC(=O)CCCCOc1c(I)cc(Cl)c2ccc(Cl)nc12
InChIInChI=1S/C15H14Cl2INO2/c1-9(20)4-2-3-7-21-15-12(18)8-11(16)10-5-6-13(17)19-14(10)15/h5-6,8H,2-4,7H2,1H3
InChIKeyURBMYXOENFKZEP-UHFFFAOYSA-N
MW438.09 g/mol
LogP5.28
Rot. Bonds6

About 6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one

6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one (PubChem CID 83171643) has the molecular formula C15H14Cl2INO2 and a molecular weight of 438.09 g/mol. Its IUPAC name is 6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one.

Molecular Properties

Compound Name6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one
PubChem CID83171643
Molecular FormulaC15H14Cl2INO2
Molecular Weight438.09 g/mol
Exact Mass436.94
IUPAC Name6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one
SMILESCC(=O)CCCCOc1c(I)cc(Cl)c2ccc(Cl)nc12
InChIInChI=1S/C15H14Cl2INO2/c1-9(20)4-2-3-7-21-15-12(18)8-11(16)10-5-6-13(17)19-14(10)15/h5-6,8H,2-4,7H2,1H3
InChIKeyURBMYXOENFKZEP-UHFFFAOYSA-N
XLogP5.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.09
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one?
The IUPAC name of 6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one (CID 83171643) is 6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one.
What is the SMILES notation for 6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one?
The canonical SMILES for 6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one is CC(=O)CCCCOc1c(I)cc(Cl)c2ccc(Cl)nc12.
What is the InChIKey of 6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one?
The InChIKey is URBMYXOENFKZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2INO2/c1-9(20)4-2-3-7-21-15-12(18)8-11(16)10-5-6-13(17)19-14(10)15/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one?
6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one has a molecular weight of 438.09 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one is sourced from PubChem (CID 83171643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).