3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate

C21H19BrN2O3 — CID 91826126

IUPAC3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate
SMILESCC(CCOC(=O)c1ccccc1Br)O/N=C/c1cccc2cccnc12
InChIInChI=1S/C21H19BrN2O3/c1-15(11-13-26-21(25)18-9-2-3-10-19(18)22)27-24-14-17-7-4-6-16-8-5-12-23-20(16)17/h2-10,12,14-15H,11,13H2,1H3/b24-14+
InChIKeyDHCYGXKCDIWADA-ZVHZXABRSA-N
MW427.30 g/mol
LogP4.98
Rot. Bonds7

About 3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate

3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate (PubChem CID 91826126) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is 3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate.

Molecular Properties

Compound Name3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate
PubChem CID91826126
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate
SMILESCC(CCOC(=O)c1ccccc1Br)O/N=C/c1cccc2cccnc12
InChIInChI=1S/C21H19BrN2O3/c1-15(11-13-26-21(25)18-9-2-3-10-19(18)22)27-24-14-17-7-4-6-16-8-5-12-23-20(16)17/h2-10,12,14-15H,11,13H2,1H3/b24-14+
InChIKeyDHCYGXKCDIWADA-ZVHZXABRSA-N
XLogP4.98
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate
CID 1566831
(1-Butylpiperidin-4-yl)methyl quinoline-4-carboxylate
CID 145980826
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate
CID 164629060
4-Quinolinecarboxylic acid, 3-ethyl-, ethyl ester
CID 210398
Butyl 6-bromo-2-phenyl-4-quinolinecarboxylate
CID 1929937
1-Methylpiperidin-4-yl quinoline-6-carboxylate--hydrogen chloride (1/1)
CID 12403523
(3-Phenylisoquinolin-4-yl)methyl 4-bromobenzoate
CID 44142532
(3-Phenylisoquinolin-4-yl)methyl 3-bromobenzoate
CID 44142533
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-bromoquinoline-6-carboxylate
CID 164609937
Ethyl quinoline-4-carboxylate
CID 281193
Propyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 1884985
Isobutyl 2-(4-bromophenyl)-8-methyl-4-quinolinecarboxylate
CID 1925624

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate?
The IUPAC name of 3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate (CID 91826126) is 3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate.
What is the SMILES notation for 3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate?
The canonical SMILES for 3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate is CC(CCOC(=O)c1ccccc1Br)O/N=C/c1cccc2cccnc12.
What is the InChIKey of 3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate?
The InChIKey is DHCYGXKCDIWADA-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c1-15(11-13-26-21(25)18-9-2-3-10-19(18)22)27-24-14-17-7-4-6-16-8-5-12-23-20(16)17/h2-10,12,14-15H,11,13H2,1H3/b24-14+.
What are the key properties of 3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate?
3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate has a molecular weight of 427.30 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-quinolin-8-ylmethylideneamino]oxybutyl 2-bromobenzoate is sourced from PubChem (CID 91826126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).