N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide

C20H18Cl2N2O2 — CID 137259756

IUPACN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide
SMILESCC(C)(C)C1=CC(=O)NC2=C/C(=N/C(=O)c3cc(Cl)ccc3Cl)C=CC21
InChIInChI=1S/C20H18Cl2N2O2/c1-20(2,3)15-10-18(25)24-17-9-12(5-6-13(15)17)23-19(26)14-8-11(21)4-7-16(14)22/h4-10,13H,1-3H3,(H,24,25)/b23-12+
InChIKeyNQOVNFUWHPSXAN-FSJBWODESA-N
MW389.28 g/mol
LogP4.75
Rot. Bonds1

About N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide

N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide (PubChem CID 137259756) has the molecular formula C20H18Cl2N2O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide
PubChem CID137259756
Molecular FormulaC20H18Cl2N2O2
Molecular Weight389.28 g/mol
Exact Mass388.07
IUPAC NameN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide
SMILESCC(C)(C)C1=CC(=O)NC2=C/C(=N/C(=O)c3cc(Cl)ccc3Cl)C=CC21
InChIInChI=1S/C20H18Cl2N2O2/c1-20(2,3)15-10-18(25)24-17-9-12(5-6-13(15)17)23-19(26)14-8-11(21)4-7-16(14)22/h4-10,13H,1-3H3,(H,24,25)/b23-12+
InChIKeyNQOVNFUWHPSXAN-FSJBWODESA-N
XLogP4.75
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide
CID 137259209
2,4-dichloro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide
CID 137259208
N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-ethoxybenzamide
CID 137259731
N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)pyrazine-2-carboxamide
CID 167999843
2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide
CID 137260537
4-chloro-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)butanamide
CID 137259978
1-(2,5-dichlorophenyl)ethanone;ethane
CID 145081107
(4-aminooxan-4-yl)-(2,5-dichlorophenyl)methanone
CID 116604624
[2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone
CID 154426541
1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one
CID 24724057
N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)thiophene-3-carboxamide
CID 137260398
2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone
CID 115736609

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide?
The IUPAC name of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide (CID 137259756) is N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide.
What is the SMILES notation for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide?
The canonical SMILES for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide is CC(C)(C)C1=CC(=O)NC2=C/C(=N/C(=O)c3cc(Cl)ccc3Cl)C=CC21.
What is the InChIKey of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide?
The InChIKey is NQOVNFUWHPSXAN-FSJBWODESA-N. The full InChI is InChI=1S/C20H18Cl2N2O2/c1-20(2,3)15-10-18(25)24-17-9-12(5-6-13(15)17)23-19(26)14-8-11(21)4-7-16(14)22/h4-10,13H,1-3H3,(H,24,25)/b23-12+.
What are the key properties of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide?
N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide has a molecular weight of 389.28 g/mol, XLogP of 4.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,5-dichlorobenzamide is sourced from PubChem (CID 137259756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).