1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one

C15H15ClINO2 — CID 24578624

IUPAC1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C15H15ClINO2/c1-15(2,3)12(19)8-20-14-11(17)7-10(16)9-5-4-6-18-13(9)14/h4-7H,8H2,1-3H3
InChIKeyHOAQHMKUJVKGCC-UHFFFAOYSA-N
MW403.65 g/mol
LogP4.49
Rot. Bonds3

About 1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one

1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one (PubChem CID 24578624) has the molecular formula C15H15ClINO2 and a molecular weight of 403.65 g/mol. Its IUPAC name is 1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one
PubChem CID24578624
Molecular FormulaC15H15ClINO2
Molecular Weight403.65 g/mol
Exact Mass402.98
IUPAC Name1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C15H15ClINO2/c1-15(2,3)12(19)8-20-14-11(17)7-10(16)9-5-4-6-18-13(9)14/h4-7H,8H2,1-3H3
InChIKeyHOAQHMKUJVKGCC-UHFFFAOYSA-N
XLogP4.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 63416672
2-(5-chloro-7-iodoquinolin-8-yl)oxy-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24623003
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-(propan-2-ylcarbamoyl)acetamide
CID 24578687
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N'-hydroxyethanimidamide
CID 71319984
zinc bis(5-chloro-7-iodo-8-(111C)methoxyquinoline)
CID 10462414
[2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 42971775
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-(3-fluorophenyl)acetamide
CID 24578666
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-(4-methyl-2-nitrophenyl)acetamide
CID 24578657
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-(2,4-dimethoxyphenyl)acetamide
CID 24578664
[2-(2-fluorophenyl)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 29343696
4-(5-chloro-7-iodoquinolin-8-yl)oxybutanal
CID 71517386
(2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide
CID 97201598

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one (CID 24578624) is 1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)COc1c(I)cc(Cl)c2cccnc12.
What is the InChIKey of 1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one?
The InChIKey is HOAQHMKUJVKGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClINO2/c1-15(2,3)12(19)8-20-14-11(17)7-10(16)9-5-4-6-18-13(9)14/h4-7H,8H2,1-3H3.
What are the key properties of 1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one?
1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one has a molecular weight of 403.65 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one is sourced from PubChem (CID 24578624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).