3-{7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoic acid

• ChemBase ID: 196010
• Molecular Formular: C23H24O5
• Molecular Mass: 380.43366
• Monoisotopic Mass: 380.16237387
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(cc(c1)C)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cc(C)cc(c1)C
• InChI: InChI=1S/C23H24O5/c1-13-9-14(2)11-17(10-13)12-27-20-7-5-18-15(3)19(6-8-21(24)25)23(26)28-22(18)16(20)4/h5,7,9-11H,6,8,12H2,1-4H3,(H,24,25)
• InChIKey: ZJNZAYMYKXAYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoic acid
• IUPAC Traditional name: 3-{7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoic acid

Database IDs

• PubChem SID: 164251920
• PubChem CID: 1294768

CALCULATED PROPERTIES

• Polarizability: 40.977585 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 3.797796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4499419
• LogD (pH = 7.4): 1.890873
• Log P: 5.1542664
• Molar Refractivity: 107.2545 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds