4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 196222
• Molecular Formular: C31H31NO7
• Molecular Mass: 529.58034
• Monoisotopic Mass: 529.21005234
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)CCCCCNC(=O)OCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)CCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H31NO7/c1-21-27(17-16-25-26(19-29(34)39-30(21)25)23-12-14-24(36-2)15-13-23)38-28(33)11-7-4-8-18-32-31(35)37-20-22-9-5-3-6-10-22/h3,5-6,9-10,12-17,19H,4,7-8,11,18,20H2,1-2H3,(H,32,35)
• InChIKey: JKEZXWBXNPATRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164252132
• PubChem CID: 3487589

CALCULATED PROPERTIES

• Acid pKa: 15.169144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.8328614
• LogD (pH = 7.4): 5.8328614
• Log P: 5.8328614
• Molar Refractivity: 155.4342 cm^3
• Polarizability: 56.539284 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds