3-[4-(methoxycarbonyl)phenoxy]-4-oxo-4H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 195628
• Molecular Formular: C22H14O8
• Molecular Mass: 406.34176
• Monoisotopic Mass: 406.06886741
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1occc1)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C22H14O8/c1-26-21(24)13-4-6-14(7-5-13)29-19-12-28-18-11-15(8-9-16(18)20(19)23)30-22(25)17-3-2-10-27-17/h2-12H,1H3
• InChIKey: OXEMYRUVEGUCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(methoxycarbonyl)phenoxy]-4-oxo-4H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 3-[4-(methoxycarbonyl)phenoxy]-4-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164251538
• PubChem CID: 1522982

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9516678
• LogD (pH = 7.4): 3.9516678
• Log P: 3.9516678
• Molar Refractivity: 103.7345 cm^3
• Polarizability: 39.40964 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds