ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate

C18H25BO4 — CID 135741445

IUPACethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C18H25BO4/c1-7-21-16(20)11-9-14-8-10-15(12-13(14)2)19-22-17(3,4)18(5,6)23-19/h8-12H,7H2,1-6H3/b11-9+
InChIKeyMMHROXPLEBAVPT-PKNBQFBNSA-N
MW316.21 g/mol
LogP2.87
Rot. Bonds4

About ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate

ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate (PubChem CID 135741445) has the molecular formula C18H25BO4 and a molecular weight of 316.21 g/mol. Its IUPAC name is ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
PubChem CID135741445
Molecular FormulaC18H25BO4
Molecular Weight316.21 g/mol
Exact Mass316.18
IUPAC Nameethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C18H25BO4/c1-7-21-16(20)11-9-14-8-10-15(12-13(14)2)19-22-17(3,4)18(5,6)23-19/h8-12H,7H2,1-6H3/b11-9+
InChIKeyMMHROXPLEBAVPT-PKNBQFBNSA-N
XLogP2.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 131439092
methyl 3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757982
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate
CID 123951547
methyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757983
ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 58248147
methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 178177095
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
CID 131748169
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate (CID 135741445) is ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C.
What is the InChIKey of ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
The InChIKey is MMHROXPLEBAVPT-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H25BO4/c1-7-21-16(20)11-9-14-8-10-15(12-13(14)2)19-22-17(3,4)18(5,6)23-19/h8-12H,7H2,1-6H3/b11-9+.
What are the key properties of ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate has a molecular weight of 316.21 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 135741445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).