3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl thiophene-2-carboxylate

• ChemBase ID: 197258
• Molecular Formular: C22H16O6S
• Molecular Mass: 408.42384
• Monoisotopic Mass: 408.06675923
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1sccc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)OC(=O)c1cccs1
• InChI: InChI=1S/C22H16O6S/c1-25-17-8-5-13(10-19(17)26-2)16-12-27-18-11-14(6-7-15(18)21(16)23)28-22(24)20-4-3-9-29-20/h3-12H,1-2H3
• InChIKey: JYKMBPWJMGBNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl thiophene-2-carboxylate
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-4-oxochromen-7-yl thiophene-2-carboxylate

Database IDs

• PubChem SID: 164253168
• PubChem CID: 1522918

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.596543
• LogD (pH = 7.4): 4.596543
• Log P: 4.596543
• Molar Refractivity: 107.3594 cm^3
• Polarizability: 41.16606 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds