ethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate

C25H32BFO4Si — CID 135060968

IUPACethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccc(F)cc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C25H32BFO4Si/c1-8-29-23(28)22(32(6,7)20-12-10-9-11-13-20)21(18-14-16-19(27)17-15-18)26-30-24(2,3)25(4,5)31-26/h9-17H,8H2,1-7H3/b22-21+
InChIKeyQVFVTPFJHVKEBL-QURGRASLSA-N
MW454.42 g/mol
LogP4.93
Rot. Bonds6

About ethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate

ethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate (PubChem CID 135060968) has the molecular formula C25H32BFO4Si and a molecular weight of 454.42 g/mol. Its IUPAC name is ethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
PubChem CID135060968
Molecular FormulaC25H32BFO4Si
Molecular Weight454.42 g/mol
Exact Mass454.21
IUPAC Nameethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccc(F)cc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C25H32BFO4Si/c1-8-29-23(28)22(32(6,7)20-12-10-9-11-13-20)21(18-14-16-19(27)17-15-18)26-30-24(2,3)25(4,5)31-26/h9-17H,8H2,1-7H3/b22-21+
InChIKeyQVFVTPFJHVKEBL-QURGRASLSA-N
XLogP4.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate?
The IUPAC name of 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) is ethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate is CCOC(=O)/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccc(F)cc1)[Si](C)(C)c1ccccc1.
What is the InChIKey of ethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate?
The InChIKey is QVFVTPFJHVKEBL-QURGRASLSA-N. The full InChI is InChI=1S/C25H32BFO4Si/c1-8-29-23(28)22(32(6,7)20-12-10-9-11-13-20)21(18-14-16-19(27)17-15-18)26-30-24(2,3)25(4,5)31-26/h9-17H,8H2,1-7H3/b22-21+.
What are the key properties of ethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate?
ethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate has a molecular weight of 454.42 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate is sourced from PubChem (CID 135060968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).