methyl 2-{7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 195678
• Molecular Formular: C22H21NO8
• Molecular Mass: 427.40404
• Monoisotopic Mass: 427.12671664
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc([N+](=O)[O-])ccc1OC)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1cc(ccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C22H21NO8/c1-12-16-6-8-18(13(2)21(16)31-22(25)17(12)10-20(24)29-4)30-11-14-9-15(23(26)27)5-7-19(14)28-3/h5-9H,10-11H2,1-4H3
• InChIKey: POEGLRCQZJARNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164251588
• PubChem CID: 1635598

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6110618
• LogD (pH = 7.4): 3.6110618
• Log P: 3.6110618
• Molar Refractivity: 111.1281 cm^3
• Polarizability: 42.167957 Å^3
• Polar Surface Area: 116.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds