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

• ChemBase ID: 195383
• Molecular Formular: C24H25NO8
• Molecular Mass: 455.4572
• Monoisotopic Mass: 455.15801677
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc([N+](=O)[O-])ccc1OC)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cc(ccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C24H25NO8/c1-5-31-22(26)11-8-19-14(2)18-7-10-20(15(3)23(18)33-24(19)27)32-13-16-12-17(25(28)29)6-9-21(16)30-4/h6-7,9-10,12H,5,8,11,13H2,1-4H3
• InChIKey: PTRWTMIFGLSIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251293
• PubChem CID: 1298505

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4124384
• LogD (pH = 7.4): 4.4124384
• Log P: 4.4124384
• Molar Refractivity: 120.4777 cm^3
• Polarizability: 45.829685 Å^3
• Polar Surface Area: 116.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds