3-(4-iodophenoxy)-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 192723
• Molecular Formular: C29H26INO7
• Molecular Mass: 627.42371
• Monoisotopic Mass: 627.07540018
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)cc2)Oc1ccc(I)cc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)I)Cc1ccccc1
• InChI: InChI=1S/C29H26INO7/c1-29(2,3)38-28(34)31-23(15-18-7-5-4-6-8-18)27(33)37-21-13-14-22-24(16-21)35-17-25(26(22)32)36-20-11-9-19(30)10-12-20/h4-14,16-17,23H,15H2,1-3H3,(H,31,34)
• InChIKey: CXYXXBPOCYBRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodophenoxy)-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 3-(4-iodophenoxy)-4-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164248633
• PubChem CID: 4670962

CALCULATED PROPERTIES

• Acid pKa: 12.788758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.5557723
• LogD (pH = 7.4): 6.555771
• Log P: 6.5557723
• Molar Refractivity: 149.3559 cm^3
• Polarizability: 57.953976 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds