methyl 4-{[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}-5-methylfuran-2-carboxylate

• ChemBase ID: 187368
• Molecular Formular: C23H17ClO6
• Molecular Mass: 424.83048
• Monoisotopic Mass: 424.07136594
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)OCc1cc(oc1C)C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1)C
• InChI: InChI=1S/C23H17ClO6/c1-13-15(8-21(29-13)23(26)27-2)12-28-20-11-19-17(9-18(20)24)16(10-22(25)30-19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
• InChIKey: LWPWGTUCFBUWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}-5-methylfuran-2-carboxylate
• IUPAC Traditional name: methyl 4-{[(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy]methyl}-5-methylfuran-2-carboxylate

Database IDs

• PubChem SID: 164243278
• PubChem CID: 1764592

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6506896
• LogD (pH = 7.4): 4.6506896
• Log P: 4.6506896
• Molar Refractivity: 120.5478 cm^3
• Polarizability: 42.38074 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds