3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl thiophene-2-carboxylate

• ChemBase ID: 197405
• Molecular Formular: C26H22O6S
• Molecular Mass: 462.51428
• Monoisotopic Mass: 462.11370942
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1sccc1)c(c2)CC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1cccs1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C26H22O6S/c1-3-16-12-18-21(14-20(16)32-26(28)23-6-4-11-33-23)31-15(2)24(25(18)27)17-7-8-19-22(13-17)30-10-5-9-29-19/h4,6-8,11-14H,3,5,9-10H2,1-2H3
• InChIKey: NYPGMGUMZKBVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl thiophene-2-carboxylate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl thiophene-2-carboxylate

Database IDs

• PubChem SID: 164253315
• PubChem CID: 1050269

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.64504
• LogD (pH = 7.4): 5.64504
• Log P: 5.64504
• Molar Refractivity: 125.7171 cm^3
• Polarizability: 47.712006 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds