5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C28H28F2N2O4 — CID 24771864

IUPAC5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCC(Cc1ccc(OCC(F)(F)c2ccccc2)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C28H28F2N2O4/c1-18(31-16-25(34)22-11-13-24(33)27-23(22)12-14-26(35)32-27)15-19-7-9-21(10-8-19)36-17-28(29,30)20-5-3-2-4-6-20/h2-14,18,25,31,33-34H,15-17H2,1H3,(H,32,35)
InChIKeyOOMXOHBNPFOZQK-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.66
Rot. Bonds10

About 5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 24771864) has the molecular formula C28H28F2N2O4 and a molecular weight of 494.54 g/mol. Its IUPAC name is 5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID24771864
Molecular FormulaC28H28F2N2O4
Molecular Weight494.54 g/mol
Exact Mass494.20
IUPAC Name5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCC(Cc1ccc(OCC(F)(F)c2ccccc2)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C28H28F2N2O4/c1-18(31-16-25(34)22-11-13-24(33)27-23(22)12-14-26(35)32-27)15-19-7-9-21(10-8-19)36-17-28(29,30)20-5-3-2-4-6-20/h2-14,18,25,31,33-34H,15-17H2,1H3,(H,32,35)
InChIKeyOOMXOHBNPFOZQK-UHFFFAOYSA-N
XLogP4.66
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one
CID 157123590
ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid
CID 143112640
8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid
CID 53357398
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride
CID 69288614
N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid
CID 24880071
8-hydroxy-5-[1-hydroxy-2-[4-(2-methoxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one
CID 164615126
[4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 71566170
8-hydroxy-5-[1-hydroxy-2-[4-(3-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 164617771
5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide
CID 173182660
N-[2-(4-chlorophenyl)ethyl]-2-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]acetamide
CID 11548305
5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one
CID 58289470
bis(5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one);naphthalene-1,5-disulfinate
CID 25065408

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 24771864) is 5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is CC(Cc1ccc(OCC(F)(F)c2ccccc2)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of 5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is OOMXOHBNPFOZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O4/c1-18(31-16-25(34)22-11-13-24(33)27-23(22)12-14-26(35)32-27)15-19-7-9-21(10-8-19)36-17-28(29,30)20-5-3-2-4-6-20/h2-14,18,25,31,33-34H,15-17H2,1H3,(H,32,35).
What are the key properties of 5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 494.54 g/mol, XLogP of 4.66, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 24771864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).