methyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate

C24H29BN2O5 — CID 178109342

IUPACmethyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(c3cccc(B4OC(C)(C)C(C)(C)O4)c3C)C2=O)c1
InChIInChI=1S/C24H29BN2O5/c1-16-19(25-31-23(2,3)24(4,5)32-25)11-8-12-20(16)27-14-13-26(22(27)29)18-10-7-9-17(15-18)21(28)30-6/h7-12,15H,13-14H2,1-6H3
InChIKeyCGWVHAWQSYVCLS-UHFFFAOYSA-N
MW436.32 g/mol
LogP3.53
Rot. Bonds4

About methyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate

methyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate (PubChem CID 178109342) has the molecular formula C24H29BN2O5 and a molecular weight of 436.32 g/mol. Its IUPAC name is methyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate
PubChem CID178109342
Molecular FormulaC24H29BN2O5
Molecular Weight436.32 g/mol
Exact Mass436.22
IUPAC Namemethyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(c3cccc(B4OC(C)(C)C(C)(C)O4)c3C)C2=O)c1
InChIInChI=1S/C24H29BN2O5/c1-16-19(25-31-23(2,3)24(4,5)32-25)11-8-12-20(16)27-14-13-26(22(27)29)18-10-7-9-17(15-18)21(28)30-6/h7-12,15H,13-14H2,1-6H3
InChIKeyCGWVHAWQSYVCLS-UHFFFAOYSA-N
XLogP3.53
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate?
The IUPAC name of methyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate (CID 178109342) is methyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate is COC(=O)c1cccc(N2CCN(c3cccc(B4OC(C)(C)C(C)(C)O4)c3C)C2=O)c1.
What is the InChIKey of methyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate?
The InChIKey is CGWVHAWQSYVCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BN2O5/c1-16-19(25-31-23(2,3)24(4,5)32-25)11-8-12-20(16)27-14-13-26(22(27)29)18-10-7-9-17(15-18)21(28)30-6/h7-12,15H,13-14H2,1-6H3.
What are the key properties of methyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate?
methyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate has a molecular weight of 436.32 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate is sourced from PubChem (CID 178109342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).