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

C15H13ClINO2 — CID 66369088

IUPAC3-(5-chloro-7-iodoquinolin-8-yl)oxy-2,2-dimethylcyclobutan-1-one
SMILESCC1(C)C(=O)CC1Oc1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C15H13ClINO2/c1-15(2)11(19)7-12(15)20-14-10(17)6-9(16)8-4-3-5-18-13(8)14/h3-6,12H,7H2,1-2H3
InChIKeyKGADNZUXLGGANW-UHFFFAOYSA-N
MW401.63 g/mol
LogP4.24
Rot. Bonds2

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

3-(5-chloro-7-iodoquinolin-8-yl)oxy-2,2-dimethylcyclobutan-1-one (PubChem CID 66369088) has the molecular formula C15H13ClINO2 and a molecular weight of 401.63 g/mol. Its IUPAC name is 3-(5-chloro-7-iodoquinolin-8-yl)oxy-2,2-dimethylcyclobutan-1-one.

Molecular Properties

Compound Name3-(5-chloro-7-iodoquinolin-8-yl)oxy-2,2-dimethylcyclobutan-1-one
PubChem CID66369088
Molecular FormulaC15H13ClINO2
Molecular Weight401.63 g/mol
Exact Mass400.97
IUPAC Name3-(5-chloro-7-iodoquinolin-8-yl)oxy-2,2-dimethylcyclobutan-1-one
SMILESCC1(C)C(=O)CC1Oc1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C15H13ClINO2/c1-15(2)11(19)7-12(15)20-14-10(17)6-9(16)8-4-3-5-18-13(8)14/h3-6,12H,7H2,1-2H3
InChIKeyKGADNZUXLGGANW-UHFFFAOYSA-N
XLogP4.24
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.63
LogP ≤ 54.24
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

3-(5-chloro-7-iodoquinolin-8-yl)oxy-2-ethoxycyclobutan-1-one
CID 104675175
zinc bis(5-chloro-7-iodo-8-(111C)methoxyquinoline)
CID 10462414
1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one
CID 24578624
4-(5-chloro-7-iodoquinolin-8-yl)oxybutanal
CID 71517386
5-chloro-7-iodoquinolin-8-olate
CID 149159528
bis(5-chloro-7-iodoquinolin-8-ol);gallium-67(3+)
CID 25009413
bis(5-chloro-7-iodoquinolin-8-ol);indium-111(3+)
CID 25009411
gallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium)
CID 4532978
cerium(4+);tetrakis(5-chloro-7-iodoquinolin-8-olate)
CID 72708331
ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate
CID 79356762
(2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide
CID 97201598
butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 63416672

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-iodoquinolin-8-yl)oxy-2,2-dimethylcyclobutan-1-one?
The IUPAC name of 3-(5-chloro-7-iodoquinolin-8-yl)oxy-2,2-dimethylcyclobutan-1-one (CID 66369088) is 3-(5-chloro-7-iodoquinolin-8-yl)oxy-2,2-dimethylcyclobutan-1-one.
What is the SMILES notation for 3-(5-chloro-7-iodoquinolin-8-yl)oxy-2,2-dimethylcyclobutan-1-one?
The canonical SMILES for 3-(5-chloro-7-iodoquinolin-8-yl)oxy-2,2-dimethylcyclobutan-1-one is CC1(C)C(=O)CC1Oc1c(I)cc(Cl)c2cccnc12.
What is the InChIKey of 3-(5-chloro-7-iodoquinolin-8-yl)oxy-2,2-dimethylcyclobutan-1-one?
The InChIKey is KGADNZUXLGGANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClINO2/c1-15(2)11(19)7-12(15)20-14-10(17)6-9(16)8-4-3-5-18-13(8)14/h3-6,12H,7H2,1-2H3.
What are the key properties of 3-(5-chloro-7-iodoquinolin-8-yl)oxy-2,2-dimethylcyclobutan-1-one?
3-(5-chloro-7-iodoquinolin-8-yl)oxy-2,2-dimethylcyclobutan-1-one has a molecular weight of 401.63 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-7-iodoquinolin-8-yl)oxy-2,2-dimethylcyclobutan-1-one is sourced from PubChem (CID 66369088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).