3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate

• ChemBase ID: 194664
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H18O5/c1-11-12(2)19(21)25-18-13(3)17(9-8-16(11)18)24-20(22)14-6-5-7-15(10-14)23-4/h5-10H,1-4H3
• InChIKey: LNZJMUHNARCMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate
• IUPAC Traditional name: 3,4,8-trimethyl-2-oxochromen-7-yl 3-methoxybenzoate

Database IDs

• PubChem SID: 164250574
• PubChem CID: 906880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.49549
• LogD (pH = 7.4): 4.49549
• Log P: 4.49549
• Molar Refractivity: 93.495 cm^3
• Polarizability: 35.818142 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds