3-(furan-2-carbonyl)-7-methyl-4H-chromen-4-one

• ChemBase ID: 187204
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)C)C(=O)c1occc1
• Canonical SMILES: Cc1ccc2c(c1)occ(c2=O)C(=O)c1ccco1
• InChI: InChI=1S/C15H10O4/c1-9-4-5-10-13(7-9)19-8-11(14(10)16)15(17)12-3-2-6-18-12/h2-8H,1H3
• InChIKey: BZMVTIXEVBZYAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-carbonyl)-7-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(furan-2-carbonyl)-7-methylchromen-4-one

Database IDs

• PubChem SID: 164243114
• PubChem CID: 781211

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5846307
• LogD (pH = 7.4): 2.5846307
• Log P: 2.5846307
• Molar Refractivity: 68.6116 cm^3
• Polarizability: 25.750729 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds