5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one

C24H31BrN2O6 — CID 54457993

IUPAC5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OCC(O)CNCCCCOc3ccc(Br)cc3)ccc(OCCO)c2N1
InChIInChI=1S/C24H31BrN2O6/c25-17-3-5-19(6-4-17)31-13-2-1-11-26-15-18(29)16-33-21-8-9-22(32-14-12-28)24-20(21)7-10-23(30)27-24/h3-6,8-9,18,26,28-29H,1-2,7,10-16H2,(H,27,30)
InChIKeyWZOITZZIOCJFPU-UHFFFAOYSA-N
MW523.42 g/mol
LogP2.89
Rot. Bonds14

About 5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one

5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 54457993) has the molecular formula C24H31BrN2O6 and a molecular weight of 523.42 g/mol. Its IUPAC name is 5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one
PubChem CID54457993
Molecular FormulaC24H31BrN2O6
Molecular Weight523.42 g/mol
Exact Mass522.14
IUPAC Name5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OCC(O)CNCCCCOc3ccc(Br)cc3)ccc(OCCO)c2N1
InChIInChI=1S/C24H31BrN2O6/c25-17-3-5-19(6-4-17)31-13-2-1-11-26-15-18(29)16-33-21-8-9-22(32-14-12-28)24-20(21)7-10-23(30)27-24/h3-6,8-9,18,26,28-29H,1-2,7,10-16H2,(H,27,30)
InChIKeyWZOITZZIOCJFPU-UHFFFAOYSA-N
XLogP2.89
TPSA109.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(2-hydroxyethoxy)-5-[2-hydroxy-3-(prop-2-enylamino)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570433
8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570338
4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide
CID 21326387
4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide
CID 20570412
5-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-hydroxypropoxy]-8-pent-4-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 20570344
4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide
CID 21326346
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 20570428
8-but-2-ynoxy-5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570374
5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-8-(2-oxobutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20570364
5-[3-(cyclohexylamino)-2-hydroxypropoxy]-8-(2-oxopropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20570418
5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 12925490
N-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide
CID 67838331

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one (CID 54457993) is 5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(OCC(O)CNCCCCOc3ccc(Br)cc3)ccc(OCCO)c2N1.
What is the InChIKey of 5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is WZOITZZIOCJFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O6/c25-17-3-5-19(6-4-17)31-13-2-1-11-26-15-18(29)16-33-21-8-9-22(32-14-12-28)24-20(21)7-10-23(30)27-24/h3-6,8-9,18,26,28-29H,1-2,7,10-16H2,(H,27,30).
What are the key properties of 5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one?
5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 523.42 g/mol, XLogP of 2.89, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 54457993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).