3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate

• ChemBase ID: 194898
• Molecular Formular: C24H26O5
• Molecular Mass: 394.46024
• Monoisotopic Mass: 394.17802393
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)c1cc(OC)ccc1)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C24H26O5/c1-4-5-6-7-11-21-16(2)20-13-12-19(15-22(20)29-24(21)26)28-23(25)17-9-8-10-18(14-17)27-3/h8-10,12-15H,4-7,11H2,1-3H3
• InChIKey: MKJRKGUOAVMBJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250808
• PubChem CID: 1798417

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.204912
• LogD (pH = 7.4): 6.204912
• Log P: 6.204912
• Molar Refractivity: 111.4588 cm^3
• Polarizability: 43.253407 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