(E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

C24H29BO4 — CID 102221538

IUPAC(E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C(O)/C(=C/c2ccccc2)B2OC(C)(C)C(C)(C)O2)OC1c1ccccc1
InChIInChI=1S/C24H29BO4/c1-22(2)23(3,4)29-25(28-22)19(16-17-12-8-6-9-13-17)20(26)24(5)21(27-24)18-14-10-7-11-15-18/h6-16,20-21,26H,1-5H3/b19-16-
InChIKeyZVQGLMWALZRCBS-MNDPQUGUSA-N
MW392.30 g/mol
LogP4.59
Rot. Bonds5

About (E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

(E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (PubChem CID 102221538) has the molecular formula C24H29BO4 and a molecular weight of 392.30 g/mol. Its IUPAC name is (E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
PubChem CID102221538
Molecular FormulaC24H29BO4
Molecular Weight392.30 g/mol
Exact Mass392.22
IUPAC Name(E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C(O)/C(=C/c2ccccc2)B2OC(C)(C)C(C)(C)O2)OC1c1ccccc1
InChIInChI=1S/C24H29BO4/c1-22(2)23(3,4)29-25(28-22)19(16-17-12-8-6-9-13-17)20(26)24(5)21(27-24)18-14-10-7-11-15-18/h6-16,20-21,26H,1-5H3/b19-16-
InChIKeyZVQGLMWALZRCBS-MNDPQUGUSA-N
XLogP4.59
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1E,4E)-2-methyl-1,5-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,4-dien-3-ol
CID 177392996
4,4,5,5-tetramethyl-2-[(Z)-1-phenylpent-1-en-2-yl]-1,3,2-dioxaborolane
CID 66553482
4,4,5,5-tetramethyl-2-[(E)-1-phenylhex-1-en-2-yl]-1,3,2-dioxaborolane
CID 10957083
(E)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 102452468
(1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol
CID 70477233
(2R,3R)-2-methyl-2,3-diphenyloxirane
CID 11031103
4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693
4,4,5,5-tetramethyl-2-[(Z)-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]-1,3,2-dioxaborolane
CID 102455495
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane
CID 177404903
2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166448787
3-(4-benzylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802449

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The IUPAC name of (E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (CID 102221538) is (E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.
What is the SMILES notation for (E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The canonical SMILES for (E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is CC1(C(O)/C(=C/c2ccccc2)B2OC(C)(C)C(C)(C)O2)OC1c1ccccc1.
What is the InChIKey of (E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The InChIKey is ZVQGLMWALZRCBS-MNDPQUGUSA-N. The full InChI is InChI=1S/C24H29BO4/c1-22(2)23(3,4)29-25(28-22)19(16-17-12-8-6-9-13-17)20(26)24(5)21(27-24)18-14-10-7-11-15-18/h6-16,20-21,26H,1-5H3/b19-16-.
What are the key properties of (E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
(E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol has a molecular weight of 392.30 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methyl-3-phenyloxiran-2-yl)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 102221538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).