3-[4-(ethoxycarbonyl)phenoxy]-4-oxo-4H-chromen-7-yl morpholine-4-carboxylate

• ChemBase ID: 198230
• Molecular Formular: C23H21NO8
• Molecular Mass: 439.41474
• Monoisotopic Mass: 439.12671664
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)N1CCOCC1)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)N1CCOCC1
• InChI: InChI=1S/C23H21NO8/c1-2-29-22(26)15-3-5-16(6-4-15)31-20-14-30-19-13-17(7-8-18(19)21(20)25)32-23(27)24-9-11-28-12-10-24/h3-8,13-14H,2,9-12H2,1H3
• InChIKey: XOEYVZCVBRIJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254140
• PubChem CID: 1305767

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0893607
• LogD (pH = 7.4): 3.0893607
• Log P: 3.0893607
• Molar Refractivity: 112.9663 cm^3
• Polarizability: 43.281303 Å^3
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds