6-ethyl-7-methoxy-4-{3-oxo-3H-benzo[f]chromen-2-yl}-2H-chromen-2-one

• ChemBase ID: 198658
• Molecular Formular: C25H18O5
• Molecular Mass: 398.40742
• Monoisotopic Mass: 398.11542368
• SMILES: c1(c2c(=O)oc3c(c2)c2c(cc3)cccc2)c2c(oc(=O)c1)cc(c(c2)CC)OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CC)c1cc2c(oc1=O)ccc1c2cccc1
• InChI: InChI=1S/C25H18O5/c1-3-14-10-18-17(12-24(26)29-23(18)13-22(14)28-2)20-11-19-16-7-5-4-6-15(16)8-9-21(19)30-25(20)27/h4-13H,3H2,1-2H3
• InChIKey: IZVNNBYTXZFJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-methoxy-4-{3-oxo-3H-benzo[f]chromen-2-yl}-2H-chromen-2-one
• IUPAC Traditional name: 6-ethyl-7-methoxy-4-{3-oxobenzo[f]chromen-2-yl}chromen-2-one

Database IDs

• PubChem SID: 164254568
• PubChem CID: 1753095

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6985965
• LogD (pH = 7.4): 4.6985965
• Log P: 4.6985965
• Molar Refractivity: 113.2877 cm^3
• Polarizability: 44.29095 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds