4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 4-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 197889
• Molecular Formular: C28H27NO7S
• Molecular Mass: 521.58148
• Monoisotopic Mass: 521.15082321
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCC(=O)Oc1c(c2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)CCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H27NO7S/c1-18-6-12-22(13-7-18)37(32,33)29-16-4-5-26(30)35-25-15-14-23-24(17-27(31)36-28(23)19(25)2)20-8-10-21(34-3)11-9-20/h6-15,17,29H,4-5,16H2,1-3H3
• InChIKey: YQDAFWWFDMQVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 4-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 4-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164253799
• PubChem CID: 1801851

CALCULATED PROPERTIES

• Acid pKa: 10.404013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7229414
• LogD (pH = 7.4): 4.722565
• Log P: 4.722946
• Molar Refractivity: 148.7872 cm^3
• Polarizability: 54.327766 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds