4-methyl-5,7-dipropoxy-3-propyl-2H-chromen-2-one

• ChemBase ID: 183820
• Molecular Formular: C19H26O4
• Molecular Mass: 318.40734
• Monoisotopic Mass: 318.18310931
• SMILES: c1(c2c(oc(=O)c1CCC)cc(cc2OCCC)OCCC)C
• Canonical SMILES: CCCOc1cc(OCCC)cc2c1c(C)c(c(=O)o2)CCC
• InChI: InChI=1S/C19H26O4/c1-5-8-15-13(4)18-16(22-10-7-3)11-14(21-9-6-2)12-17(18)23-19(15)20/h11-12H,5-10H2,1-4H3
• InChIKey: JVOOXJKSONLQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5,7-dipropoxy-3-propyl-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-5,7-dipropoxy-3-propylchromen-2-one

Database IDs

• PubChem SID: 164239730
• PubChem CID: 1771119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.81076
• LogD (pH = 7.4): 4.81076
• Log P: 4.81076
• Molar Refractivity: 90.8613 cm^3
• Polarizability: 35.46389 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds