ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate

C19H25BF2O4 — CID 138976356

IUPACethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
SMILESCCOC(=O)C(F)(F)/C(C)=C(/B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C19H25BF2O4/c1-7-24-16(23)19(21,22)13(2)15(14-11-9-8-10-12-14)20-25-17(3,4)18(5,6)26-20/h8-12H,7H2,1-6H3/b15-13+
InChIKeyPGZZSXYUCNZTEQ-FYWRMAATSA-N
MW366.21 g/mol
LogP4.29
Rot. Bonds5

About ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate

ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate (PubChem CID 138976356) has the molecular formula C19H25BF2O4 and a molecular weight of 366.21 g/mol. Its IUPAC name is ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
PubChem CID138976356
Molecular FormulaC19H25BF2O4
Molecular Weight366.21 g/mol
Exact Mass366.18
IUPAC Nameethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
SMILESCCOC(=O)C(F)(F)/C(C)=C(/B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C19H25BF2O4/c1-7-24-16(23)19(21,22)13(2)15(14-11-9-8-10-12-14)20-25-17(3,4)18(5,6)26-20/h8-12H,7H2,1-6H3/b15-13+
InChIKeyPGZZSXYUCNZTEQ-FYWRMAATSA-N
XLogP4.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
CID 135060968
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
CID 11436773
4,4,5,5-tetramethyl-2-(1,3,3,3-tetrafluoro-2-phenylprop-1-enyl)-1,3,2-dioxaborolane
CID 171112040
3,3-diethoxy-2-phenylprop-2-enoic acid
CID 129094256
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate
CID 162408755
1,1,1,5-tetrafluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 171112305
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate?
The IUPAC name of ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate (CID 138976356) is ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate.
What is the SMILES notation for ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate?
The canonical SMILES for ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate is CCOC(=O)C(F)(F)/C(C)=C(/B1OC(C)(C)C(C)(C)O1)c1ccccc1.
What is the InChIKey of ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate?
The InChIKey is PGZZSXYUCNZTEQ-FYWRMAATSA-N. The full InChI is InChI=1S/C19H25BF2O4/c1-7-24-16(23)19(21,22)13(2)15(14-11-9-8-10-12-14)20-25-17(3,4)18(5,6)26-20/h8-12H,7H2,1-6H3/b15-13+.
What are the key properties of ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate?
ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate has a molecular weight of 366.21 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate is sourced from PubChem (CID 138976356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).