benzyl 4-[(2Z)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enamido]butanoate

• ChemBase ID: 182562
• Molecular Formular: C30H32N2O5
• Molecular Mass: 500.58548
• Monoisotopic Mass: 500.23112213
• SMILES: C(=C\c1ccc(OC(C)C)cc1)(\NC(=O)c1ccccc1)/C(=O)NCCCC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)CCCNC(=O)/C(=C/c1ccc(cc1)OC(C)C)/NC(=O)c1ccccc1
• InChI: InChI=1S/C30H32N2O5/c1-22(2)37-26-17-15-23(16-18-26)20-27(32-29(34)25-12-7-4-8-13-25)30(35)31-19-9-14-28(33)36-21-24-10-5-3-6-11-24/h3-8,10-13,15-18,20,22H,9,14,19,21H2,1-2H3,(H,31,35)(H,32,34)/b27-20-
• InChIKey: JDCOKCPWKMACEM-OOAXWGSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-[(2Z)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enamido]butanoate
• IUPAC Traditional name: benzyl 4-[(2Z)-3-(4-isopropoxyphenyl)-2-(phenylformamido)prop-2-enamido]butanoate

Database IDs

• PubChem SID: 164238472
• PubChem CID: 6079255

CALCULATED PROPERTIES

• Acid pKa: 13.240145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5597286
• LogD (pH = 7.4): 4.5597377
• Log P: 4.559738
• Molar Refractivity: 144.0693 cm^3
• Polarizability: 55.07856 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds