5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C31H28ClN3O3 — CID 10152667

IUPAC5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4cccc(-c5ccccc5Cl)c4)cc3)ccc(O)c2[nH]1
InChIInChI=1S/C31H28ClN3O3/c32-27-7-2-1-6-24(27)21-4-3-5-23(18-21)34-22-10-8-20(9-11-22)16-17-33-19-29(37)25-12-14-28(36)31-26(25)13-15-30(38)35-31/h1-15,18,29,33-34,36-37H,16-17,19H2,(H,35,38)/t29-/m0/s1
InChIKeyLZZOJKLDFNTQBD-LJAQVGFWSA-N
MW526.04 g/mol
LogP6.16
Rot. Bonds9

About 5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 10152667) has the molecular formula C31H28ClN3O3 and a molecular weight of 526.04 g/mol. Its IUPAC name is 5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID10152667
Molecular FormulaC31H28ClN3O3
Molecular Weight526.04 g/mol
Exact Mass525.18
IUPAC Name5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4cccc(-c5ccccc5Cl)c4)cc3)ccc(O)c2[nH]1
InChIInChI=1S/C31H28ClN3O3/c32-27-7-2-1-6-24(27)21-4-3-5-23(18-21)34-22-10-8-20(9-11-22)16-17-33-19-29(37)25-12-14-28(36)31-26(25)13-15-30(38)35-31/h1-15,18,29,33-34,36-37H,16-17,19H2,(H,35,38)/t29-/m0/s1
InChIKeyLZZOJKLDFNTQBD-LJAQVGFWSA-N
XLogP6.16
TPSA97.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 56.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one with MolForge

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Related Compounds

8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 20605106
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-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
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-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
CID 118364118
4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-N,N-dimethylbenzenecarboximidamide
CID 11576708
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-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 90901841
[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid
CID 90239594
5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 11606558
N-[3-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]benzamide
CID 155543518
5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 67455251

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 10152667) is 5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4cccc(-c5ccccc5Cl)c4)cc3)ccc(O)c2[nH]1.
What is the InChIKey of 5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is LZZOJKLDFNTQBD-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H28ClN3O3/c32-27-7-2-1-6-24(27)21-4-3-5-23(18-21)34-22-10-8-20(9-11-22)16-17-33-19-29(37)25-12-14-28(36)31-26(25)13-15-30(38)35-31/h1-15,18,29,33-34,36-37H,16-17,19H2,(H,35,38)/t29-/m0/s1.
What are the key properties of 5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 526.04 g/mol, XLogP of 6.16, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 10152667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).