N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide

C22H24N2O3 — CID 137259774

IUPACN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)/N=C1\C=CC2C(=C1)NC(=O)C=C2C(C)(C)C
InChIInChI=1S/C22H24N2O3/c1-14(27-16-8-6-5-7-9-16)21(26)23-15-10-11-17-18(22(2,3)4)13-20(25)24-19(17)12-15/h5-14,17H,1-4H3,(H,24,25)/b23-15+
InChIKeyFARFEJKZDBXQFX-HZHRSRAPSA-N
MW364.45 g/mol
LogP3.59
Rot. Bonds3

About N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide

N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide (PubChem CID 137259774) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide.

Molecular Properties

Compound NameN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide
PubChem CID137259774
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC NameN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)/N=C1\C=CC2C(=C1)NC(=O)C=C2C(C)(C)C
InChIInChI=1S/C22H24N2O3/c1-14(27-16-8-6-5-7-9-16)21(26)23-15-10-11-17-18(22(2,3)4)13-20(25)24-19(17)12-15/h5-14,17H,1-4H3,(H,24,25)/b23-15+
InChIKeyFARFEJKZDBXQFX-HZHRSRAPSA-N
XLogP3.59
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide?
The IUPAC name of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide (CID 137259774) is N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide.
What is the SMILES notation for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide?
The canonical SMILES for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide is CC(Oc1ccccc1)C(=O)/N=C1\C=CC2C(=C1)NC(=O)C=C2C(C)(C)C.
What is the InChIKey of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide?
The InChIKey is FARFEJKZDBXQFX-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-14(27-16-8-6-5-7-9-16)21(26)23-15-10-11-17-18(22(2,3)4)13-20(25)24-19(17)12-15/h5-14,17H,1-4H3,(H,24,25)/b23-15+.
What are the key properties of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide?
N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide has a molecular weight of 364.45 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide is sourced from PubChem (CID 137259774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).