4-(1-benzofuran-2-yl)-6,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 201320
• Molecular Formular: C19H14O3
• Molecular Mass: 290.31266
• Monoisotopic Mass: 290.09429431
• SMILES: c1(c2oc3c(c2)cccc3)c2c(oc(=O)c1)c(cc(c2)C)C
• Canonical SMILES: O=c1cc(c2cc3c(o2)cccc3)c2c(o1)c(C)cc(c2)C
• InChI: InChI=1S/C19H14O3/c1-11-7-12(2)19-15(8-11)14(10-18(20)22-19)17-9-13-5-3-4-6-16(13)21-17/h3-10H,1-2H3
• InChIKey: OVDXMOUPDSLMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-yl)-6,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(1-benzofuran-2-yl)-6,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164257230
• PubChem CID: 826885

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3225255
• LogD (pH = 7.4): 4.3225255
• Log P: 4.3225255
• Molar Refractivity: 93.9023 cm^3
• Polarizability: 33.21228 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds