2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide

C19H23BrFN3O3 — CID 87121854

IUPAC2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide
SMILESCCC(Oc1ccc2ncc(Br)cc2c1)C(=O)NC(C)(C)/C=N/OCCF
InChIInChI=1S/C19H23BrFN3O3/c1-4-17(18(25)24-19(2,3)12-23-26-8-7-21)27-15-5-6-16-13(10-15)9-14(20)11-22-16/h5-6,9-12,17H,4,7-8H2,1-3H3,(H,24,25)/b23-12+
InChIKeyAKHAEEBXTOALFY-FSJBWODESA-N
MW440.31 g/mol
LogP4.02
Rot. Bonds9

About 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide

2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide (PubChem CID 87121854) has the molecular formula C19H23BrFN3O3 and a molecular weight of 440.31 g/mol. Its IUPAC name is 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide.

Molecular Properties

Compound Name2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide
PubChem CID87121854
Molecular FormulaC19H23BrFN3O3
Molecular Weight440.31 g/mol
Exact Mass439.09
IUPAC Name2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide
SMILESCCC(Oc1ccc2ncc(Br)cc2c1)C(=O)NC(C)(C)/C=N/OCCF
InChIInChI=1S/C19H23BrFN3O3/c1-4-17(18(25)24-19(2,3)12-23-26-8-7-21)27-15-5-6-16-13(10-15)9-14(20)11-22-16/h5-6,9-12,17H,4,7-8H2,1-3H3,(H,24,25)/b23-12+
InChIKeyAKHAEEBXTOALFY-FSJBWODESA-N
XLogP4.02
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide?
The IUPAC name of 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide (CID 87121854) is 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide.
What is the SMILES notation for 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide?
The canonical SMILES for 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide is CCC(Oc1ccc2ncc(Br)cc2c1)C(=O)NC(C)(C)/C=N/OCCF.
What is the InChIKey of 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide?
The InChIKey is AKHAEEBXTOALFY-FSJBWODESA-N. The full InChI is InChI=1S/C19H23BrFN3O3/c1-4-17(18(25)24-19(2,3)12-23-26-8-7-21)27-15-5-6-16-13(10-15)9-14(20)11-22-16/h5-6,9-12,17H,4,7-8H2,1-3H3,(H,24,25)/b23-12+.
What are the key properties of 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide?
2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide has a molecular weight of 440.31 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide is sourced from PubChem (CID 87121854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).