[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate

C28H29BBrNO5 — CID 154573599

IUPAC[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate
SMILESCC1(C)OB(c2ccc(NC(=O)C(OC(=O)Cc3ccc(Br)cc3)c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C28H29BBrNO5/c1-27(2)28(3,4)36-29(35-27)21-12-16-23(17-13-21)31-26(33)25(20-8-6-5-7-9-20)34-24(32)18-19-10-14-22(30)15-11-19/h5-17,25H,18H2,1-4H3,(H,31,33)
InChIKeyVJJFYAQBPSSZIU-UHFFFAOYSA-N
MW550.26 g/mol
LogP5.21
Rot. Bonds7

About [2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate

[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate (PubChem CID 154573599) has the molecular formula C28H29BBrNO5 and a molecular weight of 550.26 g/mol. Its IUPAC name is [2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate
PubChem CID154573599
Molecular FormulaC28H29BBrNO5
Molecular Weight550.26 g/mol
Exact Mass549.13
IUPAC Name[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate
SMILESCC1(C)OB(c2ccc(NC(=O)C(OC(=O)Cc3ccc(Br)cc3)c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C28H29BBrNO5/c1-27(2)28(3,4)36-29(35-27)21-12-16-23(17-13-21)31-26(33)25(20-8-6-5-7-9-20)34-24(32)18-19-10-14-22(30)15-11-19/h5-17,25H,18H2,1-4H3,(H,31,33)
InChIKeyVJJFYAQBPSSZIU-UHFFFAOYSA-N
XLogP5.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.26
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 4-fluorobenzoate
CID 154573595
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(4-acetamidophenyl)acetate
CID 8610004
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-methylphenyl)acetate
CID 46645502
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)acetate
CID 8011333
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 118256663
[1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate
CID 156646562
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 8671963
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-[[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 132608953
[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-(4-phenylphenyl)acetate
CID 2339067
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 42977670
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46609750
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 46659550

Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate?
The IUPAC name of [2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate (CID 154573599) is [2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate is CC1(C)OB(c2ccc(NC(=O)C(OC(=O)Cc3ccc(Br)cc3)c3ccccc3)cc2)OC1(C)C.
What is the InChIKey of [2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate?
The InChIKey is VJJFYAQBPSSZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BBrNO5/c1-27(2)28(3,4)36-29(35-27)21-12-16-23(17-13-21)31-26(33)25(20-8-6-5-7-9-20)34-24(32)18-19-10-14-22(30)15-11-19/h5-17,25H,18H2,1-4H3,(H,31,33).
What are the key properties of [2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate?
[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate has a molecular weight of 550.26 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 154573599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).