6-butyl-7-methoxy-3-phenyl-4H-chromen-4-one

• ChemBase ID: 180747
• Molecular Formular: C20H20O3
• Molecular Mass: 308.371
• Monoisotopic Mass: 308.1412445
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCCC)OC)c1ccccc1
• Canonical SMILES: CCCCc1cc2c(cc1OC)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C20H20O3/c1-3-4-8-15-11-16-19(12-18(15)22-2)23-13-17(20(16)21)14-9-6-5-7-10-14/h5-7,9-13H,3-4,8H2,1-2H3
• InChIKey: CEWFMORNGGPTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-7-methoxy-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 6-butyl-7-methoxy-3-phenylchromen-4-one

Database IDs

• PubChem SID: 164236657
• PubChem CID: 1747578

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0270243
• LogD (pH = 7.4): 5.0270243
• Log P: 5.0270243
• Molar Refractivity: 91.0476 cm^3
• Polarizability: 35.081608 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds