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

C26H29BO7 — CID 168597904

IUPAC2,2-dimethyl-5-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc(OCc3ccccc3)ccc2B2OC(C)(C)C(C)(C)O2)C(=O)O1
InChIInChI=1S/C26H29BO7/c1-24(2)25(3,4)34-27(33-24)21-13-12-19(30-16-17-10-8-7-9-11-17)14-18(21)15-20-22(28)31-26(5,6)32-23(20)29/h7-15H,16H2,1-6H3
InChIKeyLUMMWJPCGWUYJQ-UHFFFAOYSA-N
MW464.32 g/mol
LogP3.78
Rot. Bonds5

About 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

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 (PubChem CID 168597904) has the molecular formula C26H29BO7 and a molecular weight of 464.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-dimethyl-5-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168597904
Molecular FormulaC26H29BO7
Molecular Weight464.32 g/mol
Exact Mass464.20
IUPAC Name2,2-dimethyl-5-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc(OCc3ccccc3)ccc2B2OC(C)(C)C(C)(C)O2)C(=O)O1
InChIInChI=1S/C26H29BO7/c1-24(2)25(3,4)34-27(33-24)21-13-12-19(30-16-17-10-8-7-9-11-17)14-18(21)15-20-22(28)31-26(5,6)32-23(20)29/h7-15H,16H2,1-6H3
InChIKeyLUMMWJPCGWUYJQ-UHFFFAOYSA-N
XLogP3.78
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598441
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 58248147
5-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599819
2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574007
5-[[4-[(4-hydroxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 143798930
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539769
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
CID 122389437
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
5-[[4-[(3,5-difluorophenoxy)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597979
4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 166456071

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC(=O)C(=Cc2cc(OCc3ccccc3)ccc2B2OC(C)(C)C(C)(C)O2)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is LUMMWJPCGWUYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BO7/c1-24(2)25(3,4)34-27(33-24)21-13-12-19(30-16-17-10-8-7-9-11-17)14-18(21)15-20-22(28)31-26(5,6)32-23(20)29/h7-15H,16H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 464.32 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168597904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).