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

• ChemBase ID: 197506
• Molecular Formular: C30H29NO7
• Molecular Mass: 515.55376
• Monoisotopic Mass: 515.19440227
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)C(NC(=O)OCc1ccccc1)CCCC)cc2)c1ccc(cc1)OC
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H29NO7/c1-3-4-10-26(31-30(34)36-19-20-8-6-5-7-9-20)29(33)37-23-15-16-24-25(18-28(32)38-27(24)17-23)21-11-13-22(35-2)14-12-21/h5-9,11-18,26H,3-4,10,19H2,1-2H3,(H,31,34)
• InChIKey: OKKURGDGYIXMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253416
• PubChem CID: 4318244

CALCULATED PROPERTIES

• Acid pKa: 12.889641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.8850527
• LogD (pH = 7.4): 5.8850517
• Log P: 5.8850527
• Molar Refractivity: 149.9565 cm^3
• Polarizability: 54.773983 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds