N-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide

C24H40BNO4 — CID 177325852

IUPACN-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide
SMILESCCCCCCCCCC(=O)NCC(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C24H40BNO4/c1-6-7-8-9-10-11-12-13-22(28)26-18-21(27)19-14-16-20(17-15-19)25-29-23(2,3)24(4,5)30-25/h14-17,21,27H,6-13,18H2,1-5H3,(H,26,28)
InChIKeySUUCSFTZHGIRDJ-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.28
Rot. Bonds12

About N-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide

N-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide (PubChem CID 177325852) has the molecular formula C24H40BNO4 and a molecular weight of 417.40 g/mol. Its IUPAC name is N-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide
PubChem CID177325852
Molecular FormulaC24H40BNO4
Molecular Weight417.40 g/mol
Exact Mass417.31
IUPAC NameN-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide
SMILESCCCCCCCCCC(=O)NCC(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C24H40BNO4/c1-6-7-8-9-10-11-12-13-22(28)26-18-21(27)19-14-16-20(17-15-19)25-29-23(2,3)24(4,5)30-25/h14-17,21,27H,6-13,18H2,1-5H3,(H,26,28)
InChIKeySUUCSFTZHGIRDJ-UHFFFAOYSA-N
XLogP4.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide
CID 177325847
N-[2-(4-chlorophenyl)-2-hydroxyethyl]nonanamide
CID 86076853
N-[2-(4-fluorophenyl)-2-hydroxyethyl]pentanamide
CID 110888909
N-(2-hydroxy-2-phenylethyl)octadeca-9,12-dienamide
CID 74954423
N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]tetradecanamide
CID 71458404
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
7-amino-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]heptanamide
CID 119730561
N-(2-hydroxypropyl)nonadecanamide
CID 102118860
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
N-(2-chloro-2-phenylethyl)decanamide
CID 114295700
N-(2-chloro-2-phenylethyl)heptanamide
CID 114753979

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide?
The IUPAC name of N-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide (CID 177325852) is N-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide.
What is the SMILES notation for N-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide?
The canonical SMILES for N-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide is CCCCCCCCCC(=O)NCC(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide?
The InChIKey is SUUCSFTZHGIRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40BNO4/c1-6-7-8-9-10-11-12-13-22(28)26-18-21(27)19-14-16-20(17-15-19)25-29-23(2,3)24(4,5)30-25/h14-17,21,27H,6-13,18H2,1-5H3,(H,26,28).
What are the key properties of N-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide?
N-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide has a molecular weight of 417.40 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]decanamide is sourced from PubChem (CID 177325852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).