4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 196766
• Molecular Formular: C27H23NO7
• Molecular Mass: 473.47402
• Monoisotopic Mass: 473.14745208
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)CCNC(=O)OCc1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H23NO7/c1-32-20-9-7-19(8-10-20)23-16-26(30)35-24-15-21(11-12-22(23)24)34-25(29)13-14-28-27(31)33-17-18-5-3-2-4-6-18/h2-12,15-16H,13-14,17H2,1H3,(H,28,31)
• InChIKey: QBNPPSIVZYJDHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2-oxochromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164252676
• PubChem CID: 1749555

CALCULATED PROPERTIES

• Acid pKa: 14.401542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1416416
• LogD (pH = 7.4): 4.1416416
• Log P: 4.1416416
• Molar Refractivity: 136.436 cm^3
• Polarizability: 49.25954 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds