2-(benzyloxy)-5-[({2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}carbamoyl)methyl]phenyl ethyl carbonate

• ChemBase ID: 161805
• Molecular Formular: C34H35NO7
• Molecular Mass: 569.6442
• Monoisotopic Mass: 569.24135247
• SMILES: c1c(c(ccc1CCNC(=O)Cc1ccc(c(c1)OC(=O)OCC)OCc1ccccc1)OCc1ccccc1)OC
• Canonical SMILES: CCOC(=O)Oc1cc(ccc1OCc1ccccc1)CC(=O)NCCc1ccc(c(c1)OC)OCc1ccccc1
• InChI: InChI=1S/C34H35NO7/c1-3-39-34(37)42-32-21-28(15-17-30(32)41-24-27-12-8-5-9-13-27)22-33(36)35-19-18-25-14-16-29(31(20-25)38-2)40-23-26-10-6-4-7-11-26/h4-17,20-21H,3,18-19,22-24H2,1-2H3,(H,35,36)
• InChIKey: XAWJFWMHGPGGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-[({2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}carbamoyl)methyl]phenyl ethyl carbonate
• IUPAC Traditional name: 2-(benzyloxy)-5-[({2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}carbamoyl)methyl]phenyl ethyl carbonate
• Synonyms: 5-[2-[[2-[3-Methoxy-4-(phenylmethoxy)phenyl]ethyl]amino]-2-oxoethyl]-2-(phenylmethoxy)phenylcarbonic Acid Ethyl Ester; N-2-(4-Benzyloxy-3-methoxyphenethyl)-4-benzyloxy-3-ethoxycarbonyloxyphenylacetamide

Database IDs

• CAS Number: 62744-13-2
• PubChem SID: 162255940
• PubChem CID: 46780772

CALCULATED PROPERTIES

• Acid pKa: 14.879201
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.6001544
• LogD (pH = 7.4): 6.6001544
• Log P: 6.6001544
• Molar Refractivity: 159.5715 cm^3
• Polarizability: 62.186386 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Brown Solid