(4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one

C33H29F3N2O4 — CID 136868649

IUPAC(4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one
SMILES[H]/N=C1/C(=C(O)c2ccc(C)cc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C33H29F3N2O4/c1-18-8-10-19(11-9-18)30(40)29-27(20-12-13-25-26(14-20)42-17-41-25)28-23(15-32(2,3)16-24(28)39)38(31(29)37)22-7-5-4-6-21(22)33(34,35)36/h4-14,27,37,40H,15-17H2,1-3H3/b30-29?,37-31-/t27-/m0/s1
InChIKeyOZGWBGCTGPCWDT-FVOXVNMZSA-N
MW574.60 g/mol
LogP7.94
Rot. Bonds3

About (4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one

(4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one (PubChem CID 136868649) has the molecular formula C33H29F3N2O4 and a molecular weight of 574.60 g/mol. Its IUPAC name is (4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

Compound Name(4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one
PubChem CID136868649
Molecular FormulaC33H29F3N2O4
Molecular Weight574.60 g/mol
Exact Mass574.21
IUPAC Name(4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one
SMILES[H]/N=C1/C(=C(O)c2ccc(C)cc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C33H29F3N2O4/c1-18-8-10-19(11-9-18)30(40)29-27(20-12-13-25-26(14-20)42-17-41-25)28-23(15-32(2,3)16-24(28)39)38(31(29)37)22-7-5-4-6-21(22)33(34,35)36/h4-14,27,37,40H,15-17H2,1-3H3/b30-29?,37-31-/t27-/m0/s1
InChIKeyOZGWBGCTGPCWDT-FVOXVNMZSA-N
XLogP7.94
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one
CID 135510893
(4S)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-phenyl-6,8-dihydro-4H-quinolin-5-one
CID 136868573
(4S)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one
CID 136717917
(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one
CID 135707469
(3E)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-6,8-dihydro-4H-quinolin-5-one
CID 135593119
(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one
CID 135593131
(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one
CID 135707473
3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one
CID 135448075
(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
CID 135846710
(4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
CID 136768019
(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-(3-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one
CID 135569190
(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
CID 135707474

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one?
The IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one (CID 136868649) is (4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one.
What is the SMILES notation for (4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one?
The canonical SMILES for (4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1/C(=C(O)c2ccc(C)cc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1c1ccccc1C(F)(F)F.
What is the InChIKey of (4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one?
The InChIKey is OZGWBGCTGPCWDT-FVOXVNMZSA-N. The full InChI is InChI=1S/C33H29F3N2O4/c1-18-8-10-19(11-9-18)30(40)29-27(20-12-13-25-26(14-20)42-17-41-25)28-23(15-32(2,3)16-24(28)39)38(31(29)37)22-7-5-4-6-21(22)33(34,35)36/h4-14,27,37,40H,15-17H2,1-3H3/b30-29?,37-31-/t27-/m0/s1.
What are the key properties of (4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one?
(4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 574.60 g/mol, XLogP of 7.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 136868649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).