2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate

• ChemBase ID: 182826
• Molecular Formular: C23H23NO6S
• Molecular Mass: 441.49682
• Monoisotopic Mass: 441.12460846
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C(NC(=O)C)CCSC)cc2)Oc1ccccc1
• Canonical SMILES: CSCCC(C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)NC(=O)C
• InChI: InChI=1S/C23H23NO6S/c1-14-22(29-16-7-5-4-6-8-16)21(26)18-10-9-17(13-20(18)28-14)30-23(27)19(11-12-31-3)24-15(2)25/h4-10,13,19H,11-12H2,1-3H3,(H,24,25)
• InChIKey: PFRIAHQCILBXPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 2-methyl-4-oxo-3-phenoxychromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164238736
• PubChem CID: 3710822

CALCULATED PROPERTIES

• Acid pKa: 11.773024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1507516
• LogD (pH = 7.4): 3.1507354
• Log P: 3.1507518
• Molar Refractivity: 118.853 cm^3
• Polarizability: 45.645416 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds