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

• ChemBase ID: 196893
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1occc1)c(c2)CC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1ccco1)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C25H20O7/c1-2-15-11-17-22(13-21(15)32-25(27)20-5-3-8-29-20)31-14-18(24(17)26)16-6-7-19-23(12-16)30-10-4-9-28-19/h3,5-8,11-14H,2,4,9-10H2,1H3
• InChIKey: NBTUIIOMVQKJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252803
• PubChem CID: 1050232

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5903325
• LogD (pH = 7.4): 4.5903325
• Log P: 4.5903325
• Molar Refractivity: 115.399 cm^3
• Polarizability: 44.08144 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds