5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one

C23H22ClF3N2O3 — CID 66969109

IUPAC5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one
SMILESCOc1cc(Cl)ccc1C(C)C(C)C(O)(/C=N/c1cccc2[nH]c(=O)ccc12)C(F)(F)F
InChIInChI=1S/C23H22ClF3N2O3/c1-13(16-8-7-15(24)11-20(16)32-3)14(2)22(31,23(25,26)27)12-28-18-5-4-6-19-17(18)9-10-21(30)29-19/h4-14,31H,1-3H3,(H,29,30)/b28-12+
InChIKeyXHUITUJBXHWJOC-KVSWJAHQSA-N
MW466.89 g/mol
LogP5.63
Rot. Bonds6

About 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one

5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one (PubChem CID 66969109) has the molecular formula C23H22ClF3N2O3 and a molecular weight of 466.89 g/mol. Its IUPAC name is 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one
PubChem CID66969109
Molecular FormulaC23H22ClF3N2O3
Molecular Weight466.89 g/mol
Exact Mass466.13
IUPAC Name5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one
SMILESCOc1cc(Cl)ccc1C(C)C(C)C(O)(/C=N/c1cccc2[nH]c(=O)ccc12)C(F)(F)F
InChIInChI=1S/C23H22ClF3N2O3/c1-13(16-8-7-15(24)11-20(16)32-3)14(2)22(31,23(25,26)27)12-28-18-5-4-6-19-17(18)9-10-21(30)29-19/h4-14,31H,1-3H3,(H,29,30)/b28-12+
InChIKeyXHUITUJBXHWJOC-KVSWJAHQSA-N
XLogP5.63
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.89
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one
CID 68774326
1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol
CID 66969085
5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide
CID 69203799
6-chloro-4-methoxy-1H-quinolin-2-one
CID 67443391
5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one
CID 154005480
5-[[1-(2-fluoro-4-methoxyphenyl)-2-methyl-2-(trifluoromethyl)hexyl]amino]-1H-quinolin-2-one
CID 71011781
5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one
CID 162586358
1-(4-chloro-2-methoxyphenyl)-N,2-dimethylpropan-1-amine
CID 114978300
1-(4-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 112705535
1-(4-chloro-2-methoxyphenyl)-2-ethyl-N-methylbutan-1-amine
CID 105013762
4-[1-chloro-1-(4-chloro-2-methoxyphenyl)propan-2-yl]pyridine
CID 66461765
(4-chloro-2-methoxyphenyl)-(2,3-dimethylphenyl)methanol
CID 115791592

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one?
The IUPAC name of 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one (CID 66969109) is 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one.
What is the SMILES notation for 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one?
The canonical SMILES for 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one is COc1cc(Cl)ccc1C(C)C(C)C(O)(/C=N/c1cccc2[nH]c(=O)ccc12)C(F)(F)F.
What is the InChIKey of 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one?
The InChIKey is XHUITUJBXHWJOC-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H22ClF3N2O3/c1-13(16-8-7-15(24)11-20(16)32-3)14(2)22(31,23(25,26)27)12-28-18-5-4-6-19-17(18)9-10-21(30)29-19/h4-14,31H,1-3H3,(H,29,30)/b28-12+.
What are the key properties of 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one?
5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one has a molecular weight of 466.89 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one is sourced from PubChem (CID 66969109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).