2-{4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase ID: 196617
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c2c(ccc1C)cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C25H22O5/c1-14-8-9-17-6-4-5-7-19(17)21(14)13-29-22-11-10-18-15(2)20(12-23(26)27)25(28)30-24(18)16(22)3/h4-11H,12-13H2,1-3H3,(H,26,27)
• InChIKey: AEMMJJOVZSSGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC Traditional name: {4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxochromen-3-yl}acetic acid

Database IDs

• PubChem SID: 164252527
• PubChem CID: 1749261

CALCULATED PROPERTIES

• Acid pKa: 3.6120274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3019989
• LogD (pH = 7.4): 1.8469485
• Log P: 5.185753
• Molar Refractivity: 114.0625 cm^3
• Polarizability: 44.873043 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds