methyl 4-({[6-chloro-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate

• ChemBase ID: 196700
• Molecular Formular: C22H19ClO7
• Molecular Mass: 430.83506
• Monoisotopic Mass: 430.08193063
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCc1ccc(C(=O)OC)cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OCc1ccc(cc1)C(=O)OC)Cl
• InChI: InChI=1S/C22H19ClO7/c1-12-15-8-17(23)19(10-18(15)30-22(26)16(12)9-20(24)27-2)29-11-13-4-6-14(7-5-13)21(25)28-3/h4-8,10H,9,11H2,1-3H3
• InChIKey: PMQCBIQGMGMOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[6-chloro-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[6-chloro-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164252610
• PubChem CID: 1297217

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9228492
• LogD (pH = 7.4): 3.9228492
• Log P: 3.9228492
• Molar Refractivity: 109.1291 cm^3
• Polarizability: 42.32147 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds