[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate

C25H42BNO8 — CID 102235744

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate
SMILESCOCCOCCOCCOCCNCCC(=O)OCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C25H42BNO8/c1-24(2)25(3,4)35-26(34-24)22-8-6-21(7-9-22)20-33-23(28)10-11-27-12-13-30-16-17-32-19-18-31-15-14-29-5/h6-9,27H,10-20H2,1-5H3
InChIKeyKMEZJDWICBJBBH-UHFFFAOYSA-N
MW495.42 g/mol
LogP1.70
Rot. Bonds18

About [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate (PubChem CID 102235744) has the molecular formula C25H42BNO8 and a molecular weight of 495.42 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate
PubChem CID102235744
Molecular FormulaC25H42BNO8
Molecular Weight495.42 g/mol
Exact Mass495.30
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate
SMILESCOCCOCCOCCOCCNCCC(=O)OCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C25H42BNO8/c1-24(2)25(3,4)35-26(34-24)22-8-6-21(7-9-22)20-33-23(28)10-11-27-12-13-30-16-17-32-19-18-31-15-14-29-5/h6-9,27H,10-20H2,1-5H3
InChIKeyKMEZJDWICBJBBH-UHFFFAOYSA-N
XLogP1.70
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate (CID 102235744) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate is COCCOCCOCCOCCNCCC(=O)OCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate?
The InChIKey is KMEZJDWICBJBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42BNO8/c1-24(2)25(3,4)35-26(34-24)22-8-6-21(7-9-22)20-33-23(28)10-11-27-12-13-30-16-17-32-19-18-31-15-14-29-5/h6-9,27H,10-20H2,1-5H3.
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate has a molecular weight of 495.42 g/mol, XLogP of 1.70, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]propanoate is sourced from PubChem (CID 102235744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).