dimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate

C23H31BO6 — CID 154713045

IUPACdimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate
SMILESCOC(=O)C(CC(C)=C=C(Cc1ccccc1)B1OC(C)(C)C(C)(C)O1)C(=O)OC
InChIInChI=1S/C23H31BO6/c1-16(14-19(20(25)27-6)21(26)28-7)13-18(15-17-11-9-8-10-12-17)24-29-22(2,3)23(4,5)30-24/h8-12,19H,14-15H2,1-7H3
InChIKeyGPZNAFIYXGIOEE-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.68
Rot. Bonds7

About dimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate

dimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate (PubChem CID 154713045) has the molecular formula C23H31BO6 and a molecular weight of 414.31 g/mol. Its IUPAC name is dimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate
PubChem CID154713045
Molecular FormulaC23H31BO6
Molecular Weight414.31 g/mol
Exact Mass414.22
IUPAC Namedimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate
SMILESCOC(=O)C(CC(C)=C=C(Cc1ccccc1)B1OC(C)(C)C(C)(C)O1)C(=O)OC
InChIInChI=1S/C23H31BO6/c1-16(14-19(20(25)27-6)21(26)28-7)13-18(15-17-11-9-8-10-12-17)24-29-22(2,3)23(4,5)30-24/h8-12,19H,14-15H2,1-7H3
InChIKeyGPZNAFIYXGIOEE-UHFFFAOYSA-N
XLogP3.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate?
The IUPAC name of dimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate (CID 154713045) is dimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate is COC(=O)C(CC(C)=C=C(Cc1ccccc1)B1OC(C)(C)C(C)(C)O1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate?
The InChIKey is GPZNAFIYXGIOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BO6/c1-16(14-19(20(25)27-6)21(26)28-7)13-18(15-17-11-9-8-10-12-17)24-29-22(2,3)23(4,5)30-24/h8-12,19H,14-15H2,1-7H3.
What are the key properties of dimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate?
dimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate has a molecular weight of 414.31 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,3-dienyl]propanedioate is sourced from PubChem (CID 154713045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).