2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide

C17H12ClFN2O2 — CID 137259265

IUPAC2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide
SMILESCC1=CC(=O)NC2=C/C(=N/C(=O)c3ccc(F)cc3Cl)C=CC12
InChIInChI=1S/C17H12ClFN2O2/c1-9-6-16(22)21-15-8-11(3-5-12(9)15)20-17(23)13-4-2-10(19)7-14(13)18/h2-8,12H,1H3,(H,21,22)/b20-11+
InChIKeyLLGSUXAEBYNRAU-RGVLZGJSSA-N
MW330.75 g/mol
LogP3.21
Rot. Bonds1

About 2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide

2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide (PubChem CID 137259265) has the molecular formula C17H12ClFN2O2 and a molecular weight of 330.75 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide
PubChem CID137259265
Molecular FormulaC17H12ClFN2O2
Molecular Weight330.75 g/mol
Exact Mass330.06
IUPAC Name2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide
SMILESCC1=CC(=O)NC2=C/C(=N/C(=O)c3ccc(F)cc3Cl)C=CC12
InChIInChI=1S/C17H12ClFN2O2/c1-9-6-16(22)21-15-8-11(3-5-12(9)15)20-17(23)13-4-2-10(19)7-14(13)18/h2-8,12H,1H3,(H,21,22)/b20-11+
InChIKeyLLGSUXAEBYNRAU-RGVLZGJSSA-N
XLogP3.21
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide (CID 137259265) is 2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide is CC1=CC(=O)NC2=C/C(=N/C(=O)c3ccc(F)cc3Cl)C=CC12.
What is the InChIKey of 2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide?
The InChIKey is LLGSUXAEBYNRAU-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H12ClFN2O2/c1-9-6-16(22)21-15-8-11(3-5-12(9)15)20-17(23)13-4-2-10(19)7-14(13)18/h2-8,12H,1H3,(H,21,22)/b20-11+.
What are the key properties of 2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide?
2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide has a molecular weight of 330.75 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide is sourced from PubChem (CID 137259265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).