2-[4-methyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]acetic acid

• ChemBase ID: 196813
• Molecular Formular: C23H18O5
• Molecular Mass: 374.38602
• Monoisotopic Mass: 374.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc2c1cccc2
• InChI: InChI=1S/C23H18O5/c1-14-18-10-9-17(11-21(18)28-23(26)20(14)12-22(24)25)27-13-16-7-4-6-15-5-2-3-8-19(15)16/h2-11H,12-13H2,1H3,(H,24,25)
• InChIKey: LDXDJOSKMQCIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]acetic acid
• IUPAC Traditional name: [4-methyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]acetic acid

Database IDs

• PubChem SID: 164252723
• PubChem CID: 1749684

CALCULATED PROPERTIES

• Acid pKa: 3.4592557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1281009
• LogD (pH = 7.4): 0.771752
• Log P: 4.1589103
• Molar Refractivity: 103.9801 cm^3
• Polarizability: 41.340996 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds