7-butoxy-3-(4-methoxyphenoxy)-4H-chromen-4-one

• ChemBase ID: 189689
• Molecular Formular: C20H20O5
• Molecular Mass: 340.3698
• Monoisotopic Mass: 340.13107374
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCCCC)Oc1ccc(cc1)OC
• Canonical SMILES: CCCCOc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)OC
• InChI: InChI=1S/C20H20O5/c1-3-4-11-23-16-9-10-17-18(12-16)24-13-19(20(17)21)25-15-7-5-14(22-2)6-8-15/h5-10,12-13H,3-4,11H2,1-2H3
• InChIKey: BSMZBFPTDPCTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-butoxy-3-(4-methoxyphenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 7-butoxy-3-(4-methoxyphenoxy)chromen-4-one

Database IDs

• PubChem SID: 164245599
• PubChem CID: 1563881

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.235065
• LogD (pH = 7.4): 4.235065
• Log P: 4.235065
• Molar Refractivity: 94.3154 cm^3
• Polarizability: 36.434635 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds