N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide

C21H22N2O3 — CID 137260036

IUPACN-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide
SMILESCC(C)C1=CC(=O)NC2=C/C(=N/C(=O)C(C)Oc3ccccc3)C=CC21
InChIInChI=1S/C21H22N2O3/c1-13(2)18-12-20(24)23-19-11-15(9-10-17(18)19)22-21(25)14(3)26-16-7-5-4-6-8-16/h4-14,17H,1-3H3,(H,23,24)/b22-15+
InChIKeyUPTLLWNNUUUOPX-PXLXIMEGSA-N
MW350.42 g/mol
LogP3.20
Rot. Bonds4

About N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide

N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide (PubChem CID 137260036) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide.

Molecular Properties

Compound NameN-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide
PubChem CID137260036
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide
SMILESCC(C)C1=CC(=O)NC2=C/C(=N/C(=O)C(C)Oc3ccccc3)C=CC21
InChIInChI=1S/C21H22N2O3/c1-13(2)18-12-20(24)23-19-11-15(9-10-17(18)19)22-21(25)14(3)26-16-7-5-4-6-8-16/h4-14,17H,1-3H3,(H,23,24)/b22-15+
InChIKeyUPTLLWNNUUUOPX-PXLXIMEGSA-N
XLogP3.20
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.20
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-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide?
The IUPAC name of N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide (CID 137260036) is N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide.
What is the SMILES notation for N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide?
The canonical SMILES for N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide is CC(C)C1=CC(=O)NC2=C/C(=N/C(=O)C(C)Oc3ccccc3)C=CC21.
What is the InChIKey of N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide?
The InChIKey is UPTLLWNNUUUOPX-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13(2)18-12-20(24)23-19-11-15(9-10-17(18)19)22-21(25)14(3)26-16-7-5-4-6-8-16/h4-14,17H,1-3H3,(H,23,24)/b22-15+.
What are the key properties of N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide?
N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide has a molecular weight of 350.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide is sourced from PubChem (CID 137260036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).