4-methyl-3-(3-methylbutyl)-7-[(4-nitrophenyl)methoxy]-2H-chromen-2-one

• ChemBase ID: 189153
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc([N+](=O)[O-])cc1)CCC(C)C
• Canonical SMILES: CC(CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C22H23NO5/c1-14(2)4-10-20-15(3)19-11-9-18(12-21(19)28-22(20)24)27-13-16-5-7-17(8-6-16)23(25)26/h5-9,11-12,14H,4,10,13H2,1-3H3
• InChIKey: QLICOMSZVSPJDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(3-methylbutyl)-7-[(4-nitrophenyl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-3-(3-methylbutyl)-7-[(4-nitrophenyl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164245063
• PubChem CID: 1424820

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.605816
• LogD (pH = 7.4): 5.605816
• Log P: 5.605816
• Molar Refractivity: 106.9398 cm^3
• Polarizability: 40.71234 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds