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

• ChemBase ID: 182666
• Molecular Formular: C21H30O4
• Molecular Mass: 346.4605
• Monoisotopic Mass: 346.21440944
• SMILES: c1(c2c(oc(=O)c1CCC)cc(cc2OCCCC)OCCCC)C
• Canonical SMILES: CCCCOc1cc(OCCCC)cc2c1c(C)c(c(=O)o2)CCC
• InChI: InChI=1S/C21H30O4/c1-5-8-11-23-16-13-18(24-12-9-6-2)20-15(4)17(10-7-3)21(22)25-19(20)14-16/h13-14H,5-12H2,1-4H3
• InChIKey: LYIHVHBYEVLWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238576
• PubChem CID: 1753858

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.699898
• LogD (pH = 7.4): 5.699898
• Log P: 5.699898
• Molar Refractivity: 100.0633 cm^3
• Polarizability: 39.14775 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds