2-[5-methyl-7-oxo-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-6-yl]acetic acid

• ChemBase ID: 194776
• Molecular Formular: C26H18O5
• Molecular Mass: 410.41812
• Monoisotopic Mass: 410.11542368
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)c1ccccc1)c2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H18O5/c1-15-19-11-21-22(18-9-7-17(8-10-18)16-5-3-2-4-6-16)14-30-23(21)13-24(19)31-26(29)20(15)12-25(27)28/h2-11,13-14H,12H2,1H3,(H,27,28)
• InChIKey: MKIZGLSXXHMEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-7-oxo-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-6-yl]acetic acid
• IUPAC Traditional name: [5-methyl-7-oxo-3-(4-phenylphenyl)furo[3,2-g]chromen-6-yl]acetic acid

Database IDs

• PubChem SID: 164250686
• PubChem CID: 1798251

CALCULATED PROPERTIES

• Acid pKa: 4.410278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9340982
• LogD (pH = 7.4): 2.176148
• Log P: 5.0562057
• Molar Refractivity: 115.5676 cm^3
• Polarizability: 48.07643 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds