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

• ChemBase ID: 194747
• Molecular Formular: C25H28O5
• Molecular Mass: 408.48682
• Monoisotopic Mass: 408.193674
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)c1cc(OC)ccc1)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C25H28O5/c1-5-6-7-8-12-21-16(2)20-13-14-22(17(3)23(20)30-25(21)27)29-24(26)18-10-9-11-19(15-18)28-4/h9-11,13-15H,5-8,12H2,1-4H3
• InChIKey: MMQYPAUIOBXGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250657
• PubChem CID: 1798201

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.7183337
• LogD (pH = 7.4): 6.7183337
• Log P: 6.7183337
• Molar Refractivity: 116.5 cm^3
• Polarizability: 45.020035 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds