(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide

C24H23F3N2O3 — CID 59150066

IUPAC(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide
SMILESCN1C(=O)CCc2ccc(NC(=O)/C=C3\CC(C)(C)Oc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C24H23F3N2O3/c1-23(2)13-15(18-8-6-16(24(25,26)27)11-20(18)32-23)10-21(30)28-17-7-4-14-5-9-22(31)29(3)19(14)12-17/h4,6-8,10-12H,5,9,13H2,1-3H3,(H,28,30)/b15-10+
InChIKeySBIDUZPHYQOUDS-XNTDXEJSSA-N
MW444.45 g/mol
LogP5.20
Rot. Bonds2

About (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide

(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide (PubChem CID 59150066) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide.

Molecular Properties

Compound Name(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide
PubChem CID59150066
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide
SMILESCN1C(=O)CCc2ccc(NC(=O)/C=C3\CC(C)(C)Oc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C24H23F3N2O3/c1-23(2)13-15(18-8-6-16(24(25,26)27)11-20(18)32-23)10-21(30)28-17-7-4-14-5-9-22(31)29(3)19(14)12-17/h4,6-8,10-12H,5,9,13H2,1-3H3,(H,28,30)/b15-10+
InChIKeySBIDUZPHYQOUDS-XNTDXEJSSA-N
XLogP5.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide?
The IUPAC name of (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide (CID 59150066) is (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide.
What is the SMILES notation for (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide?
The canonical SMILES for (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide is CN1C(=O)CCc2ccc(NC(=O)/C=C3\CC(C)(C)Oc4cc(C(F)(F)F)ccc43)cc21.
What is the InChIKey of (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide?
The InChIKey is SBIDUZPHYQOUDS-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-23(2)13-15(18-8-6-16(24(25,26)27)11-20(18)32-23)10-21(30)28-17-7-4-14-5-9-22(31)29(3)19(14)12-17/h4,6-8,10-12H,5,9,13H2,1-3H3,(H,28,30)/b15-10+.
What are the key properties of (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide?
(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide has a molecular weight of 444.45 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide is sourced from PubChem (CID 59150066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).