5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one

C28H27F2NO4 — CID 157123590

IUPAC5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one
SMILESO=c1ccc2c(C(O)CCCCc3cccc(OCC(F)(F)c4ccccc4)c3)ccc(O)c2[nH]1
InChIInChI=1S/C28H27F2NO4/c29-28(30,20-9-2-1-3-10-20)18-35-21-11-6-8-19(17-21)7-4-5-12-24(32)22-13-15-25(33)27-23(22)14-16-26(34)31-27/h1-3,6,8-11,13-17,24,32-33H,4-5,7,12,18H2,(H,31,34)
InChIKeyAIGJDKDNKGEFEX-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.85
Rot. Bonds10

About 5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one

5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 157123590) has the molecular formula C28H27F2NO4 and a molecular weight of 479.52 g/mol. Its IUPAC name is 5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID157123590
Molecular FormulaC28H27F2NO4
Molecular Weight479.52 g/mol
Exact Mass479.19
IUPAC Name5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one
SMILESO=c1ccc2c(C(O)CCCCc3cccc(OCC(F)(F)c4ccccc4)c3)ccc(O)c2[nH]1
InChIInChI=1S/C28H27F2NO4/c29-28(30,20-9-2-1-3-10-20)18-35-21-11-6-8-19(17-21)7-4-5-12-24(32)22-13-15-25(33)27-23(22)14-16-26(34)31-27/h1-3,6,8-11,13-17,24,32-33H,4-5,7,12,18H2,(H,31,34)
InChIKeyAIGJDKDNKGEFEX-UHFFFAOYSA-N
XLogP5.85
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 24771864
8-hydroxy-5-[1-hydroxy-5-[3-[2-oxo-3-(4-phenylphenyl)propyl]phenyl]pentyl]-1H-quinolin-2-one
CID 58123436
5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one
CID 58289470
2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid
CID 175043855
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate
CID 152927616
bis(5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one);naphthalene-1,5-disulfinate
CID 25065408
(2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid
CID 175043858
[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid
CID 118364097
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
N-[3-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]benzamide
CID 155543518
4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide
CID 71093322
[[3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 71093152

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one (CID 157123590) is 5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one is O=c1ccc2c(C(O)CCCCc3cccc(OCC(F)(F)c4ccccc4)c3)ccc(O)c2[nH]1.
What is the InChIKey of 5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is AIGJDKDNKGEFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2NO4/c29-28(30,20-9-2-1-3-10-20)18-35-21-11-6-8-19(17-21)7-4-5-12-24(32)22-13-15-25(33)27-23(22)14-16-26(34)31-27/h1-3,6,8-11,13-17,24,32-33H,4-5,7,12,18H2,(H,31,34).
What are the key properties of 5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one?
5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 479.52 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 157123590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).