7-chloro-9-phenyl-2H,3H-[1,4]dioxino[2,3-g]quinoline

• ChemBase ID: 232473
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: c12c(nc(cc1c1ccccc1)Cl)cc1c(c2)OCCO1
• Canonical SMILES: Clc1nc2cc3OCCOc3cc2c(c1)c1ccccc1
• InChI: InChI=1S/C17H12ClNO2/c18-17-9-12(11-4-2-1-3-5-11)13-8-15-16(10-14(13)19-17)21-7-6-20-15/h1-5,8-10H,6-7H2
• InChIKey: ZBSOIHMFOLDIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-9-phenyl-2H,3H-[1,4]dioxino[2,3-g]quinoline
• IUPAC Traditional name: 7-chloro-9-phenyl-2H,3H-[1,4]dioxino[2,3-g]quinoline
• Synonyms: 7-Chloro-9-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline

Database IDs

• MDL Number: MFCD04621456
• PubChem SID: 164288383
• PubChem CID: 2393464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.11546
• LogD (pH = 7.4): 4.11548
• Log P: 4.1154804
• Molar Refractivity: 81.939 cm^3
• Polarizability: 34.152004 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.141

Product Information

• Purity: 95%