4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-[3-(morpholin-4-yl)-3-oxopropyl]-2H-chromen-2-one

• ChemBase ID: 224577
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1CCOCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H25NO5/c1-14(2)13-26-16-4-5-17-15(3)18(21(24)27-19(17)12-16)6-7-20(23)22-8-10-25-11-9-22/h4-5,12H,1,6-11,13H2,2-3H3
• InChIKey: PXTGJQJDWUMDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-[3-(morpholin-4-yl)-3-oxopropyl]-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-[3-(morpholin-4-yl)-3-oxopropyl]chromen-2-one

Database IDs

• PubChem SID: 164280487
• PubChem CID: 52905111

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2860484
• LogD (pH = 7.4): 2.2860491
• Log P: 2.2860491
• Molar Refractivity: 101.6531 cm^3
• Polarizability: 39.414707 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds