4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl propanoate

• ChemBase ID: 223309
• Molecular Formular: C22H16O7
• Molecular Mass: 392.35824
• Monoisotopic Mass: 392.08960285
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OC(=O)CC)cc2
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)oc(=O)cc2c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C22H16O7/c1-3-19(23)27-13-7-8-14-15(11-20(24)28-18(14)10-13)16-9-12-5-4-6-17(26-2)21(12)29-22(16)25/h4-11H,3H2,1-2H3
• InChIKey: XGHVMPKMLNCVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl propanoate
• IUPAC Traditional name: 4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl propanoate

Database IDs

• PubChem SID: 164279219
• PubChem CID: 7198180

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0589266
• LogD (pH = 7.4): 3.0589266
• Log P: 3.0589266
• Molar Refractivity: 102.9546 cm^3
• Polarizability: 39.487766 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds