4-oxo-3-phenoxy-4H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 181527
• Molecular Formular: C26H29NO7
• Molecular Mass: 467.51096
• Monoisotopic Mass: 467.19440227
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)cc2)Oc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29NO7/c1-26(2,3)34-25(30)27-15-9-5-8-12-23(28)33-19-13-14-20-21(16-19)31-17-22(24(20)29)32-18-10-6-4-7-11-18/h4,6-7,10-11,13-14,16-17H,5,8-9,12,15H2,1-3H3,(H,27,30)
• InChIKey: HIMWFUBUBMZYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenoxy-4H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 4-oxo-3-phenoxychromen-7-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

Database IDs

• PubChem SID: 164237437
• PubChem CID: 3725868

CALCULATED PROPERTIES

• Acid pKa: 15.162197
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8165483
• LogD (pH = 7.4): 4.8165483
• Log P: 4.8165483
• Molar Refractivity: 125.5369 cm^3
• Polarizability: 48.804386 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds