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

C23H25ClN2O3 — CID 137259775

IUPACN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(C)C1=CC(=O)NC2=C/C(=N/C(=O)C(C)(C)Oc3ccc(Cl)cc3)C=CC21
InChIInChI=1S/C23H25ClN2O3/c1-22(2,3)18-13-20(27)26-19-12-15(8-11-17(18)19)25-21(28)23(4,5)29-16-9-6-14(24)7-10-16/h6-13,17H,1-5H3,(H,26,27)/b25-15+
InChIKeyUXSRGTWQPDSWSO-MFKUBSTISA-N
MW412.92 g/mol
LogP4.64
Rot. Bonds3

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

N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-chlorophenoxy)-2-methylpropanamide (PubChem CID 137259775) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-chlorophenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-chlorophenoxy)-2-methylpropanamide
PubChem CID137259775
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC NameN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(C)C1=CC(=O)NC2=C/C(=N/C(=O)C(C)(C)Oc3ccc(Cl)cc3)C=CC21
InChIInChI=1S/C23H25ClN2O3/c1-22(2,3)18-13-20(27)26-19-12-15(8-11-17(18)19)25-21(28)23(4,5)29-16-9-6-14(24)7-10-16/h6-13,17H,1-5H3,(H,26,27)/b25-15+
InChIKeyUXSRGTWQPDSWSO-MFKUBSTISA-N
XLogP4.64
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-2-methyl-N-(3-oxo-2H-isoquinolin-6-yl)propanamide
CID 87609500
2-(4-chlorophenoxy)-2-methyl-N-[2-(7-methyl-2-oxo-3H-quinolin-3-yl)ethyl]propanamide
CID 78315234
2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide
CID 78327900
2-(4-chlorophenoxy)-N-[2-(6,7-dimethyl-2-oxo-3H-quinolin-3-yl)ethyl]-2-methylpropanamide
CID 78329561
2-(4-chlorophenoxy)-N-[2-(7-methyl-2-oxo-3H-quinolin-3-yl)ethyl]acetamide
CID 78341416
2-(4-chlorophenoxy)-N-[2-(6,7-dimethyl-2-oxo-3H-quinolin-3-yl)ethyl]acetamide
CID 78341495
2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]-2-methylpropanamide
CID 78344901
2-(4-chlorophenoxy)-N-[2-(5,8-dimethyl-2-oxo-3H-quinolin-3-yl)ethyl]-2-methylpropanamide
CID 78379193
2-(4-chlorophenoxy)-N-[2-(7,8-dimethyl-2-oxo-3H-quinolin-3-yl)ethyl]-2-methylpropanamide
CID 78444091
2-(4-chlorophenoxy)-2-methyl-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 94842469
N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide
CID 137259224
2-(4-chlorophenoxy)-2-methyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)propanamide
CID 137259225

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-chlorophenoxy)-2-methylpropanamide?
The IUPAC name of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-chlorophenoxy)-2-methylpropanamide (CID 137259775) is N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-chlorophenoxy)-2-methylpropanamide.
What is the SMILES notation for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-chlorophenoxy)-2-methylpropanamide?
The canonical SMILES for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-chlorophenoxy)-2-methylpropanamide is CC(C)(C)C1=CC(=O)NC2=C/C(=N/C(=O)C(C)(C)Oc3ccc(Cl)cc3)C=CC21.
What is the InChIKey of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-chlorophenoxy)-2-methylpropanamide?
The InChIKey is UXSRGTWQPDSWSO-MFKUBSTISA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-22(2,3)18-13-20(27)26-19-12-15(8-11-17(18)19)25-21(28)23(4,5)29-16-9-6-14(24)7-10-16/h6-13,17H,1-5H3,(H,26,27)/b25-15+.
What are the key properties of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-chlorophenoxy)-2-methylpropanamide?
N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-chlorophenoxy)-2-methylpropanamide has a molecular weight of 412.92 g/mol, XLogP of 4.64, 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-(4-chlorophenoxy)-2-methylpropanamide is sourced from PubChem (CID 137259775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).