3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl thiophene-2-carboxylate

• ChemBase ID: 195476
• Molecular Formular: C25H20O6S
• Molecular Mass: 448.4877
• Monoisotopic Mass: 448.09805936
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1sccc1)c(c2)CCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)c1cccs1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H20O6S/c1-2-4-16-11-17-21(13-20(16)31-25(27)23-5-3-10-32-23)30-14-18(24(17)26)15-6-7-19-22(12-15)29-9-8-28-19/h3,5-7,10-14H,2,4,8-9H2,1H3
• InChIKey: JNNCYHDETQMUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl thiophene-2-carboxylate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl thiophene-2-carboxylate

Database IDs

• PubChem SID: 164251386
• PubChem CID: 1050268

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.827576
• LogD (pH = 7.4): 5.827576
• Log P: 5.827576
• Molar Refractivity: 119.6336 cm^3
• Polarizability: 45.87607 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds