8-(4-aminophenyl)-9-methyl-2H,3H,7H-[1,4]dioxino[2,3-h]chromen-7-one

• ChemBase ID: 184081
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: c12c(c(=O)c(c(o1)C)c1ccc(N)cc1)ccc1c2OCCO1
• Canonical SMILES: Nc1ccc(cc1)c1c(C)oc2c(c1=O)ccc1c2OCCO1
• InChI: InChI=1S/C18H15NO4/c1-10-15(11-2-4-12(19)5-3-11)16(20)13-6-7-14-18(17(13)23-10)22-9-8-21-14/h2-7H,8-9,19H2,1H3
• InChIKey: RWWGZPNLVNZPMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminophenyl)-9-methyl-2H,3H,7H-[1,4]dioxino[2,3-h]chromen-7-one
• IUPAC Traditional name: 8-(4-aminophenyl)-9-methyl-2H,3H-[1,4]dioxino[2,3-h]chromen-7-one

Database IDs

• PubChem SID: 164239991
• PubChem CID: 928566

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2222068
• LogD (pH = 7.4): 2.223827
• Log P: 2.2238476
• Molar Refractivity: 87.2171 cm^3
• Polarizability: 32.56195 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds