(1E)-1-cyano-2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]eth-1-en-1-yl propanoate

• ChemBase ID: 297754
• Molecular Formular: C18H22BNO4
• Molecular Mass: 327.18258
• Monoisotopic Mass: 327.16418859
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)/C=C(\C#N)/OC(=O)CC
• Canonical SMILES: N#C/C(=C\c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)/OC(=O)CC
• InChI: InChI=1S/C18H22BNO4/c1-6-16(21)22-15(12-20)11-13-7-9-14(10-8-13)19-23-17(2,3)18(4,5)24-19/h7-11H,6H2,1-5H3/b15-11+
• InChIKey: BYIMFCLLCHZOAK-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-cyano-2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]eth-1-en-1-yl propanoate
• IUPAC Traditional name: (1E)-1-cyano-2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]eth-1-en-1-yl propanoate
• Synonyms: Ethyl alpha-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnamate; 4-(2-Cyano-3-ethoxy-3-oxo-1-propen-1-yl)benzeneboronic acid pinacol ester; 4-(2-氰基-3-乙氧基-3-氧代-1-丙烯-1-基)苯硼酸频哪醇酯

Database IDs

• MDL Number: MFCD11113044
• PubChem SID: 180683285
• PubChem CID: 73995222

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1033
• LogD (pH = 7.4): 4.1033
• Log P: 4.1033
• Molar Refractivity: 87.4401 cm^3
• Polarizability: 35.482857 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F