5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase ID: 184912
• Molecular Formular: C25H19NO7
• Molecular Mass: 445.42086
• Monoisotopic Mass: 445.11615195
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)CNC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCC(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H19NO7/c27-19-11-18(32-23(29)14-26-25(30)31-15-16-7-3-1-4-8-16)12-22-24(19)20(28)13-21(33-22)17-9-5-2-6-10-17/h1-13,27H,14-15H2,(H,26,30)
• InChIKey: WMBBCGGGMLADNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

Database IDs

• PubChem SID: 164240822
• PubChem CID: 5449792

CALCULATED PROPERTIES

• Acid pKa: 8.119577
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.158529
• LogD (pH = 7.4): 4.08443
• Log P: 4.1595616
• Molar Refractivity: 119.1242 cm^3
• Polarizability: 45.503803 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds