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

C16H19ClN2O2 — CID 137259978

IUPAC4-chloro-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)butanamide
SMILESCC(C)C1=CC(=O)NC2=C/C(=N/C(=O)CCCCl)C=CC21
InChIInChI=1S/C16H19ClN2O2/c1-10(2)13-9-16(21)19-14-8-11(5-6-12(13)14)18-15(20)4-3-7-17/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,19,21)/b18-11+
InChIKeyHMPQXKZLXOWSAL-WOJGMQOQSA-N
MW306.79 g/mol
LogP2.76
Rot. Bonds4

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

4-chloro-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)butanamide (PubChem CID 137259978) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 4-chloro-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)butanamide.

Molecular Properties

Compound Name4-chloro-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)butanamide
PubChem CID137259978
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name4-chloro-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)butanamide
SMILESCC(C)C1=CC(=O)NC2=C/C(=N/C(=O)CCCCl)C=CC21
InChIInChI=1S/C16H19ClN2O2/c1-10(2)13-9-16(21)19-14-8-11(5-6-12(13)14)18-15(20)4-3-7-17/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,19,21)/b18-11+
InChIKeyHMPQXKZLXOWSAL-WOJGMQOQSA-N
XLogP2.76
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)butanamide?
The IUPAC name of 4-chloro-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)butanamide (CID 137259978) is 4-chloro-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)butanamide.
What is the SMILES notation for 4-chloro-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)butanamide?
The canonical SMILES for 4-chloro-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)butanamide is CC(C)C1=CC(=O)NC2=C/C(=N/C(=O)CCCCl)C=CC21.
What is the InChIKey of 4-chloro-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)butanamide?
The InChIKey is HMPQXKZLXOWSAL-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-10(2)13-9-16(21)19-14-8-11(5-6-12(13)14)18-15(20)4-3-7-17/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,19,21)/b18-11+.
What are the key properties of 4-chloro-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)butanamide?
4-chloro-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)butanamide has a molecular weight of 306.79 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)butanamide is sourced from PubChem (CID 137259978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).