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

C24H29BO5 — CID 58248147

IUPACethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H29BO5/c1-6-27-22(26)15-12-19-16-20(28-17-18-10-8-7-9-11-18)13-14-21(19)25-29-23(2,3)24(4,5)30-25/h7-16H,6,17H2,1-5H3/b15-12+
InChIKeyYFTBRWSLUSOXES-NTCAYCPXSA-N
MW408.30 g/mol
LogP4.14
Rot. Bonds7

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

ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate (PubChem CID 58248147) has the molecular formula C24H29BO5 and a molecular weight of 408.30 g/mol. Its IUPAC name is ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
PubChem CID58248147
Molecular FormulaC24H29BO5
Molecular Weight408.30 g/mol
Exact Mass408.21
IUPAC Nameethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H29BO5/c1-6-27-22(26)15-12-19-16-20(28-17-18-10-8-7-9-11-18)13-14-21(19)25-29-23(2,3)24(4,5)30-25/h7-16H,6,17H2,1-5H3/b15-12+
InChIKeyYFTBRWSLUSOXES-NTCAYCPXSA-N
XLogP4.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,2-dimethyl-5-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168597904
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate
CID 58566589
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)prop-2-enoate
CID 66854349
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate
CID 11450484
ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 58754048
ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate
CID 102347499
ethyl 3-(2-phenylmethoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 90905721
ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 135741445
ethyl 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 131439092
ethyl (E)-3-[1-(2-hydroxyethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoate
CID 66853707

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate (CID 58248147) is ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
The InChIKey is YFTBRWSLUSOXES-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H29BO5/c1-6-27-22(26)15-12-19-16-20(28-17-18-10-8-7-9-11-18)13-14-21(19)25-29-23(2,3)24(4,5)30-25/h7-16H,6,17H2,1-5H3/b15-12+.
What are the key properties of ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate has a molecular weight of 408.30 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 58248147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).