5,7-dibutoxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 180687
• Molecular Formular: C23H26O4
• Molecular Mass: 366.45014
• Monoisotopic Mass: 366.18310931
• SMILES: c12c(=O)cc(oc1cc(cc2OCCCC)OCCCC)c1ccccc1
• Canonical SMILES: CCCCOc1cc(OCCCC)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C23H26O4/c1-3-5-12-25-18-14-21(26-13-6-4-2)23-19(24)16-20(27-22(23)15-18)17-10-8-7-9-11-17/h7-11,14-16H,3-6,12-13H2,1-2H3
• InChIKey: HGFDSLZROUUCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dibutoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dibutoxy-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164236597
• PubChem CID: 1556278

CALCULATED PROPERTIES

• Acid pKa: 15.356214
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2998405
• LogD (pH = 7.4): 5.2998405
• Log P: 5.2998405
• Molar Refractivity: 107.6448 cm^3
• Polarizability: 41.355465 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds