4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one

C22H22ClNO3 — CID 2216411

IUPAC4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCCCOc2ccc(Cl)c3cccnc23)cc1
InChIInChI=1S/C22H22ClNO3/c1-16(25)5-6-17-7-9-18(10-8-17)26-14-3-15-27-21-12-11-20(23)19-4-2-13-24-22(19)21/h2,4,7-13H,3,5-6,14-15H2,1H3
InChIKeyZVQOEFMXWUWBLO-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.26
Rot. Bonds9

About 4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one

4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one (PubChem CID 2216411) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one
PubChem CID2216411
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCCCOc2ccc(Cl)c3cccnc23)cc1
InChIInChI=1S/C22H22ClNO3/c1-16(25)5-6-17-7-9-18(10-8-17)26-14-3-15-27-21-12-11-20(23)19-4-2-13-24-22(19)21/h2,4,7-13H,3,5-6,14-15H2,1H3
InChIKeyZVQOEFMXWUWBLO-UHFFFAOYSA-N
XLogP5.26
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(5-chloroquinolin-8-yl)oxyethoxy]benzonitrile
CID 2216428
5-chloro-8-(6-chlorohexoxy)quinoline
CID 55193642
5-chloro-8-(5-chloropentoxy)quinoline
CID 43348411
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
5-(5-chloroquinolin-8-yl)oxypentan-1-amine
CID 54965610
2-(5-chloroquinolin-8-yl)oxy-N-[3-(methylamino)propyl]acetamide;dihydrochloride
CID 119430250
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
2-(5-chloroquinolin-8-yl)oxy-N-(3-ethoxypropyl)acetamide
CID 51172402
2-(5-chloroquinolin-8-yl)oxy-N,N-diethylethanamine
CID 146013303
propan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 19390515
N-[(4-chlorophenyl)methyl]-4-(5-chloroquinolin-8-yl)oxybutan-1-amine
CID 71517727

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one (CID 2216411) is 4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one is CC(=O)CCc1ccc(OCCCOc2ccc(Cl)c3cccnc23)cc1.
What is the InChIKey of 4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one?
The InChIKey is ZVQOEFMXWUWBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-16(25)5-6-17-7-9-18(10-8-17)26-14-3-15-27-21-12-11-20(23)19-4-2-13-24-22(19)21/h2,4,7-13H,3,5-6,14-15H2,1H3.
What are the key properties of 4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one?
4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one has a molecular weight of 383.88 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(5-chloroquinolin-8-yl)oxypropoxy]phenyl]butan-2-one is sourced from PubChem (CID 2216411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).