ethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate

C24H36B2O7 — CID 154711690

IUPACethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(B1OC(C)(C)C(C)(C)O1)=C(\B1OC(C)(C)C(C)(C)O1)c1ccc(OC)cc1
InChIInChI=1S/C24H36B2O7/c1-11-29-20(27)19(26-32-23(6,7)24(8,9)33-26)18(16-12-14-17(28-10)15-13-16)25-30-21(2,3)22(4,5)31-25/h12-15H,11H2,1-10H3/b19-18+
InChIKeyHCFQLQAEFRDFAU-VHEBQXMUSA-N
MW458.17 g/mol
LogP4.27
Rot. Bonds6

About ethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate

ethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate (PubChem CID 154711690) has the molecular formula C24H36B2O7 and a molecular weight of 458.17 g/mol. Its IUPAC name is ethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
PubChem CID154711690
Molecular FormulaC24H36B2O7
Molecular Weight458.17 g/mol
Exact Mass458.26
IUPAC Nameethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(B1OC(C)(C)C(C)(C)O1)=C(\B1OC(C)(C)C(C)(C)O1)c1ccc(OC)cc1
InChIInChI=1S/C24H36B2O7/c1-11-29-20(27)19(26-32-23(6,7)24(8,9)33-26)18(16-12-14-17(28-10)15-13-16)25-30-21(2,3)22(4,5)31-25/h12-15H,11H2,1-10H3/b19-18+
InChIKeyHCFQLQAEFRDFAU-VHEBQXMUSA-N
XLogP4.27
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.17
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11370410
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
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 3,3-bis(4-methoxyphenyl)-2-methylprop-2-enoate
CID 19421674
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
CID 132558417
ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 102175200
ethyl 2-(4-bromophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 135078809
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
ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate
CID 54803380
ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate
CID 23727172
diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate
CID 71552891

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate (CID 154711690) is ethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate is CCOC(=O)/C(B1OC(C)(C)C(C)(C)O1)=C(\B1OC(C)(C)C(C)(C)O1)c1ccc(OC)cc1.
What is the InChIKey of ethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate?
The InChIKey is HCFQLQAEFRDFAU-VHEBQXMUSA-N. The full InChI is InChI=1S/C24H36B2O7/c1-11-29-20(27)19(26-32-23(6,7)24(8,9)33-26)18(16-12-14-17(28-10)15-13-16)25-30-21(2,3)22(4,5)31-25/h12-15H,11H2,1-10H3/b19-18+.
What are the key properties of ethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate?
ethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate has a molecular weight of 458.17 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate is sourced from PubChem (CID 154711690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).