N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H22N2O4 — CID 137259825

IUPACN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)C1=CC(=O)NC2=C/C(=N/C(=O)C3COc4ccccc4O3)C=CC21
InChIInChI=1S/C22H22N2O4/c1-22(2,3)15-11-20(25)24-16-10-13(8-9-14(15)16)23-21(26)19-12-27-17-6-4-5-7-18(17)28-19/h4-11,14,19H,12H2,1-3H3,(H,24,25)/b23-13+
InChIKeyPOKDSLFMZVVAFQ-YDZHTSKRSA-N
MW378.43 g/mol
LogP2.97
Rot. Bonds1

About N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 137259825) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID137259825
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)C1=CC(=O)NC2=C/C(=N/C(=O)C3COc4ccccc4O3)C=CC21
InChIInChI=1S/C22H22N2O4/c1-22(2,3)15-11-20(25)24-16-10-13(8-9-14(15)16)23-21(26)19-12-27-17-6-4-5-7-18(17)28-19/h4-11,14,19H,12H2,1-3H3,(H,24,25)/b23-13+
InChIKeyPOKDSLFMZVVAFQ-YDZHTSKRSA-N
XLogP2.97
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-(dimethylamino)benzamide
CID 137259849
2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 137260585
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19205447
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one
CID 82919719
N-(2-hydroxy-2-methylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 79291238
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 137259825) is N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(C)C1=CC(=O)NC2=C/C(=N/C(=O)C3COc4ccccc4O3)C=CC21.
What is the InChIKey of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is POKDSLFMZVVAFQ-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-22(2,3)15-11-20(25)24-16-10-13(8-9-14(15)16)23-21(26)19-12-27-17-6-4-5-7-18(17)28-19/h4-11,14,19H,12H2,1-3H3,(H,24,25)/b23-13+.
What are the key properties of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 137259825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).