3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl 4-methoxybenzoate

• ChemBase ID: 193731
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1ccc(cc1)OC)cc2)Oc1c(ccc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1cc(C)ccc1C
• InChI: InChI=1S/C25H20O6/c1-15-4-5-16(2)21(12-15)31-23-14-29-22-13-19(10-11-20(22)24(23)26)30-25(27)17-6-8-18(28-3)9-7-17/h4-14H,1-3H3
• InChIKey: XEHFVCAQGLETHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl 4-methoxybenzoate
• IUPAC Traditional name: 3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164249641
• PubChem CID: 1187133

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.757116
• LogD (pH = 7.4): 5.757116
• Log P: 5.757116
• Molar Refractivity: 115.8639 cm^3
• Polarizability: 44.074142 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds