8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 4-methoxybenzoate

• ChemBase ID: 194258
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)c1ccc(cc1)OC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H20O5/c1-4-5-15-12-19(22)26-20-13(2)18(11-10-17(15)20)25-21(23)14-6-8-16(24-3)9-7-14/h6-12H,4-5H2,1-3H3
• InChIKey: XETATJYYAGJXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 4-methoxybenzoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164250168
• PubChem CID: 2197279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.989077
• LogD (pH = 7.4): 4.989077
• Log P: 4.989077
• Molar Refractivity: 98.3399 cm^3
• Polarizability: 37.656963 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds