4-(3-amino-1-benzofuran-2-yl)-6-ethyl-2H-chromen-2-one

• ChemBase ID: 210229
• Molecular Formular: C19H15NO3
• Molecular Mass: 305.3273
• Monoisotopic Mass: 305.10519335
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)CC)c(c2c(o1)cccc2)N
• Canonical SMILES: CCc1ccc2c(c1)c(cc(=O)o2)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C19H15NO3/c1-2-11-7-8-16-13(9-11)14(10-17(21)22-16)19-18(20)12-5-3-4-6-15(12)23-19/h3-10H,2,20H2,1H3
• InChIKey: YNLFLEBJGOCIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-1-benzofuran-2-yl)-6-ethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(3-amino-1-benzofuran-2-yl)-6-ethylchromen-2-one

Database IDs

• PubChem SID: 164266139
• PubChem CID: 1790632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4247468
• LogD (pH = 7.4): 3.4247468
• Log P: 3.4247468
• Molar Refractivity: 98.1625 cm^3
• Polarizability: 34.412926 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds