3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid

C18H23BN2O4 — CID 170815670

IUPAC3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCC1(C)OB(C(CC(=O)O)c2ccc(-n3ccnc3)cc2)OC1(C)C
InChIInChI=1S/C18H23BN2O4/c1-17(2)18(3,4)25-19(24-17)15(11-16(22)23)13-5-7-14(8-6-13)21-10-9-20-12-21/h5-10,12,15H,11H2,1-4H3,(H,22,23)
InChIKeyXQGMWEPDJPSZDW-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.06
Rot. Bonds5

About 3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid

3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (PubChem CID 170815670) has the molecular formula C18H23BN2O4 and a molecular weight of 342.20 g/mol. Its IUPAC name is 3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
PubChem CID170815670
Molecular FormulaC18H23BN2O4
Molecular Weight342.20 g/mol
Exact Mass342.18
IUPAC Name3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCC1(C)OB(C(CC(=O)O)c2ccc(-n3ccnc3)cc2)OC1(C)C
InChIInChI=1S/C18H23BN2O4/c1-17(2)18(3,4)25-19(24-17)15(11-16(22)23)13-5-7-14(8-6-13)21-10-9-20-12-21/h5-10,12,15H,11H2,1-4H3,(H,22,23)
InChIKeyXQGMWEPDJPSZDW-UHFFFAOYSA-N
XLogP3.06
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815694
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 170815876
2-hydroxy-2-(4-imidazol-1-ylphenyl)acetic acid
CID 117310612
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
(2S)-2-amino-2-(4-imidazol-1-ylphenyl)acetic acid
CID 66512415
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
2-(4-imidazol-1-ylphenyl)propan-1-ol
CID 117290878
2-(4-imidazol-1-ylphenyl)acetic acid;hydrochloride
CID 122163959
1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole
CID 162718283
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetamide
CID 40718358
methyl 2-hydroxy-2-(4-imidazol-1-ylphenyl)acetate
CID 117335977

Frequently Asked Questions

What is the IUPAC name of 3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The IUPAC name of 3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (CID 170815670) is 3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The canonical SMILES for 3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is CC1(C)OB(C(CC(=O)O)c2ccc(-n3ccnc3)cc2)OC1(C)C.
What is the InChIKey of 3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The InChIKey is XQGMWEPDJPSZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O4/c1-17(2)18(3,4)25-19(24-17)15(11-16(22)23)13-5-7-14(8-6-13)21-10-9-20-12-21/h5-10,12,15H,11H2,1-4H3,(H,22,23).
What are the key properties of 3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid has a molecular weight of 342.20 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-imidazol-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is sourced from PubChem (CID 170815670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).