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

• ChemBase ID: 195865
• Molecular Formular: C26H22O7
• Molecular Mass: 446.44868
• Monoisotopic Mass: 446.13655304
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1occc1)c(c2)CCC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)c1ccco1)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C26H22O7/c1-2-5-17-12-18-23(14-22(17)33-26(28)21-6-3-9-30-21)32-15-19(25(18)27)16-7-8-20-24(13-16)31-11-4-10-29-20/h3,6-9,12-15H,2,4-5,10-11H2,1H3
• InChIKey: QIVDCGZGRINQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251775
• PubChem CID: 1309643

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.0349016
• LogD (pH = 7.4): 5.0349016
• Log P: 5.0349016
• Molar Refractivity: 120.0 cm^3
• Polarizability: 45.916664 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds