butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate

C15H15ClINO3 — CID 63416672

IUPACbutyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
SMILESCCCCOC(=O)COc1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C15H15ClINO3/c1-2-3-7-20-13(19)9-21-15-12(17)8-11(16)10-5-4-6-18-14(10)15/h4-6,8H,2-3,7,9H2,1H3
InChIKeyJYCXDDULZNBZRW-UHFFFAOYSA-N
MW419.65 g/mol
LogP4.21
Rot. Bonds6

About butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate

butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate (PubChem CID 63416672) has the molecular formula C15H15ClINO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate.

Molecular Properties

Compound Namebutyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
PubChem CID63416672
Molecular FormulaC15H15ClINO3
Molecular Weight419.65 g/mol
Exact Mass418.98
IUPAC Namebutyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
SMILESCCCCOC(=O)COc1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C15H15ClINO3/c1-2-3-7-20-13(19)9-21-15-12(17)8-11(16)10-5-4-6-18-14(10)15/h4-6,8H,2-3,7,9H2,1H3
InChIKeyJYCXDDULZNBZRW-UHFFFAOYSA-N
XLogP4.21
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.65
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 42971775
1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one
CID 24578624
[2-(2-fluorophenyl)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 29343696
ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate
CID 79356762
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N'-hydroxyethanimidamide
CID 71319984
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-(propan-2-ylcarbamoyl)acetamide
CID 24578687
4-(5-chloro-7-iodoquinolin-8-yl)oxybutanal
CID 71517386
ethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate
CID 83223938
butyl 2-[(5-chloroquinolin-8-yl)amino]acetate
CID 116783881
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-(2,4-dimethoxyphenyl)acetamide
CID 24578664
zinc bis(5-chloro-7-iodo-8-(111C)methoxyquinoline)
CID 10462414

Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate?
The IUPAC name of butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate (CID 63416672) is butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate.
What is the SMILES notation for butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate?
The canonical SMILES for butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate is CCCCOC(=O)COc1c(I)cc(Cl)c2cccnc12.
What is the InChIKey of butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate?
The InChIKey is JYCXDDULZNBZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClINO3/c1-2-3-7-20-13(19)9-21-15-12(17)8-11(16)10-5-4-6-18-14(10)15/h4-6,8H,2-3,7,9H2,1H3.
What are the key properties of butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate?
butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate has a molecular weight of 419.65 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate is sourced from PubChem (CID 63416672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).