5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one

C31H36N2O4 — CID 58289470

IUPAC5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one
SMILESCC(C)(C)COc1ccc(Nc2ccc(CCCC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIInChI=1S/C31H36N2O4/c1-31(2,3)20-37-24-14-12-23(13-15-24)32-22-10-8-21(9-11-22)6-4-5-7-27(34)25-16-18-28(35)30-26(25)17-19-29(36)33-30/h8-19,27,32,34-35H,4-7,20H2,1-3H3,(H,33,36)/t27-/m0/s1
InChIKeyURIPIEDNGGXYEE-MHZLTWQESA-N
MW500.64 g/mol
LogP6.85
Rot. Bonds10

About 5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one

5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 58289470) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID58289470
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Name5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one
SMILESCC(C)(C)COc1ccc(Nc2ccc(CCCC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIInChI=1S/C31H36N2O4/c1-31(2,3)20-37-24-14-12-23(13-15-24)32-22-10-8-21(9-11-22)6-4-5-7-27(34)25-16-18-28(35)30-26(25)17-19-29(36)33-30/h8-19,27,32,34-35H,4-7,20H2,1-3H3,(H,33,36)/t27-/m0/s1
InChIKeyURIPIEDNGGXYEE-MHZLTWQESA-N
XLogP6.85
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-[5-[3-(2,2-difluoro-2-phenylethoxy)phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one
CID 157123590
5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 90645347
[4-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenoxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 158740713
8-hydroxy-5-[(1S)-1-hydroxypropyl]-1H-quinolin-2-one
CID 143600392
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-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 11249914
8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 20605106
4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-N,N-dimethylbenzenecarboximidamide
CID 11576708
8-hydroxy-5-[1-hydroxy-5-[3-[2-oxo-3-(4-phenylphenyl)propyl]phenyl]pentyl]-1H-quinolin-2-one
CID 58123436
4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
CID 118364118
5-[2-[(1-amino-2-methylpropan-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 10827434

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one (CID 58289470) is 5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one is CC(C)(C)COc1ccc(Nc2ccc(CCCC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1.
What is the InChIKey of 5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is URIPIEDNGGXYEE-MHZLTWQESA-N. The full InChI is InChI=1S/C31H36N2O4/c1-31(2,3)20-37-24-14-12-23(13-15-24)32-22-10-8-21(9-11-22)6-4-5-7-27(34)25-16-18-28(35)30-26(25)17-19-29(36)33-30/h8-19,27,32,34-35H,4-7,20H2,1-3H3,(H,33,36)/t27-/m0/s1.
What are the key properties of 5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one?
5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 500.64 g/mol, XLogP of 6.85, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 58289470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).