2-oxo-4-phenyl-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 195954
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)CCCCCNC(=O)OCc1ccccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C29H27NO6/c31-27(14-8-3-9-17-30-29(33)34-20-21-10-4-1-5-11-21)35-23-15-16-24-25(22-12-6-2-7-13-22)19-28(32)36-26(24)18-23/h1-2,4-7,10-13,15-16,18-19H,3,8-9,14,17,20H2,(H,30,33)
• InChIKey: UHNGQYNMAQORHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-phenyl-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 2-oxo-4-phenylchromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164251864
• PubChem CID: 3365919

CALCULATED PROPERTIES

• Acid pKa: 15.209593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4771113
• LogD (pH = 7.4): 5.4771113
• Log P: 5.4771113
• Molar Refractivity: 143.9298 cm^3
• Polarizability: 52.25009 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds