4-[2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)ethyl]phenyl acetate

• ChemBase ID: 219653
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCc1ccc(OC(=O)C)cc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)NCCc1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C27H29NO6/c1-17(2)16-32-22-9-10-23-18(3)24(27(31)34-25(23)15-22)11-12-26(30)28-14-13-20-5-7-21(8-6-20)33-19(4)29/h5-10,15H,1,11-14,16H2,2-4H3,(H,28,30)
• InChIKey: RFSLXDPBIYSIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)ethyl]phenyl acetate
• IUPAC Traditional name: 4-[2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamido)ethyl]phenyl acetate

Database IDs

• PubChem SID: 164275563
• PubChem CID: 16409544

CALCULATED PROPERTIES

• Acid pKa: 15.093146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9012682
• LogD (pH = 7.4): 3.9012687
• Log P: 3.901269
• Molar Refractivity: 128.1819 cm^3
• Polarizability: 49.77917 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds