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

• ChemBase ID: 196506
• Molecular Formular: C23H18O6S
• Molecular Mass: 422.45042
• Monoisotopic Mass: 422.0824093
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1sccc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1cccs1
• InChI: InChI=1S/C23H18O6S/c1-13-21(14-6-9-17(26-2)19(11-14)27-3)22(24)16-8-7-15(12-18(16)28-13)29-23(25)20-5-4-10-30-20/h4-12H,1-3H3
• InChIKey: RLIFOUBTDSMBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252416
• PubChem CID: 1050267

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7986155
• LogD (pH = 7.4): 4.7986155
• Log P: 4.7986155
• Molar Refractivity: 113.1785 cm^3
• Polarizability: 43.000416 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