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

• ChemBase ID: 198061
• Molecular Formular: C30H29NO7
• Molecular Mass: 515.55376
• Monoisotopic Mass: 515.19440227
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)CCCCCNC(=O)OCc1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)CCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H29NO7/c1-35-23-13-11-22(12-14-23)26-19-29(33)38-27-18-24(15-16-25(26)27)37-28(32)10-6-3-7-17-31-30(34)36-20-21-8-4-2-5-9-21/h2,4-5,8-9,11-16,18-19H,3,6-7,10,17,20H2,1H3,(H,31,34)
• InChIKey: AMAFZEXXEXCIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253971
• PubChem CID: 3764100

CALCULATED PROPERTIES

• Acid pKa: 15.20983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3194404
• LogD (pH = 7.4): 5.3194404
• Log P: 5.3194404
• Molar Refractivity: 150.393 cm^3
• Polarizability: 54.77414 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