3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 195032
• Molecular Formular: C27H24O5
• Molecular Mass: 428.47646
• Monoisotopic Mass: 428.16237387
• SMILES: c1(c(c(=O)oc2c1c(OCC(=O)c1cc(OC)ccc1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C27H24O5/c1-17-12-24(31-16-23(28)20-10-7-11-21(15-20)30-3)26-18(2)22(27(29)32-25(26)13-17)14-19-8-5-4-6-9-19/h4-13,15H,14,16H2,1-3H3
• InChIKey: HLZYYCUVGFNZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164250942
• PubChem CID: 1332602

CALCULATED PROPERTIES

• Acid pKa: 16.524313
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4869785
• LogD (pH = 7.4): 5.4869785
• Log P: 5.4869785
• Molar Refractivity: 122.753 cm^3
• Polarizability: 47.261395 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds