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

C18H22BNO4 — CID 71306511

IUPACethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H22BNO4/c1-6-22-16(21)14(12-20)10-13-8-7-9-15(11-13)19-23-17(2,3)18(4,5)24-19/h7-11H,6H2,1-5H3/b14-10+
InChIKeyXFTJDBANLNTIFV-GXDHUFHOSA-N
MW327.19 g/mol
LogP2.46
Rot. Bonds4

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

ethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate (PubChem CID 71306511) has the molecular formula C18H22BNO4 and a molecular weight of 327.19 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
PubChem CID71306511
Molecular FormulaC18H22BNO4
Molecular Weight327.19 g/mol
Exact Mass327.16
IUPAC Nameethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H22BNO4/c1-6-22-16(21)14(12-20)10-13-8-7-9-15(11-13)19-23-17(2,3)18(4,5)24-19/h7-11H,6H2,1-5H3/b14-10+
InChIKeyXFTJDBANLNTIFV-GXDHUFHOSA-N
XLogP2.46
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195053
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097
4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid
CID 139578158
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6515924
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-en-2-one
CID 156757981

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate (CID 71306511) is ethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
The InChIKey is XFTJDBANLNTIFV-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H22BNO4/c1-6-22-16(21)14(12-20)10-13-8-7-9-15(11-13)19-23-17(2,3)18(4,5)24-19/h7-11H,6H2,1-5H3/b14-10+.
What are the key properties of ethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate has a molecular weight of 327.19 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 71306511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).