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

C25H25F3N2O3 — CID 59150232

IUPAC(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide
SMILESCCN1C(=O)CCc2ccc(NC(=O)/C=C3\CC(C)(C)Oc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C25H25F3N2O3/c1-4-30-20-13-18(8-5-15(20)6-10-23(30)32)29-22(31)11-16-14-24(2,3)33-21-12-17(25(26,27)28)7-9-19(16)21/h5,7-9,11-13H,4,6,10,14H2,1-3H3,(H,29,31)/b16-11+
InChIKeyMMJIZYCXCKBKKF-LFIBNONCSA-N
MW458.48 g/mol
LogP5.59
Rot. Bonds3

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

(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide (PubChem CID 59150232) has the molecular formula C25H25F3N2O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-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-ethyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide
PubChem CID59150232
Molecular FormulaC25H25F3N2O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Name(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide
SMILESCCN1C(=O)CCc2ccc(NC(=O)/C=C3\CC(C)(C)Oc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C25H25F3N2O3/c1-4-30-20-13-18(8-5-15(20)6-10-23(30)32)29-22(31)11-16-14-24(2,3)33-21-12-17(25(26,27)28)7-9-19(16)21/h5,7-9,11-13H,4,6,10,14H2,1-3H3,(H,29,31)/b16-11+
InChIKeyMMJIZYCXCKBKKF-LFIBNONCSA-N
XLogP5.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.59
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-ethyl-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-ethyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide (CID 59150232) is (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-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-ethyl-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-ethyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide is CCN1C(=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-ethyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide?
The InChIKey is MMJIZYCXCKBKKF-LFIBNONCSA-N. The full InChI is InChI=1S/C25H25F3N2O3/c1-4-30-20-13-18(8-5-15(20)6-10-23(30)32)29-22(31)11-16-14-24(2,3)33-21-12-17(25(26,27)28)7-9-19(16)21/h5,7-9,11-13H,4,6,10,14H2,1-3H3,(H,29,31)/b16-11+.
What are the key properties of (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide?
(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide has a molecular weight of 458.48 g/mol, XLogP of 5.59, 3 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-ethyl-2-oxo-3,4-dihydroquinolin-7-yl)acetamide is sourced from PubChem (CID 59150232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).