[1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate

C27H27BFNO5 — CID 154573596

IUPAC[1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate
SMILESCC1(C)OB(c2ccc(NC(=O)C(OC(=O)c3ccccc3)c3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C27H27BFNO5/c1-26(2)27(3,4)35-28(34-26)20-12-16-22(17-13-20)30-24(31)23(18-10-14-21(29)15-11-18)33-25(32)19-8-6-5-7-9-19/h5-17,23H,1-4H3,(H,30,31)
InChIKeyCQXQTNSVXIYRNB-UHFFFAOYSA-N
MW475.33 g/mol
LogP4.66
Rot. Bonds6

About [1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate

[1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate (PubChem CID 154573596) has the molecular formula C27H27BFNO5 and a molecular weight of 475.33 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate
PubChem CID154573596
Molecular FormulaC27H27BFNO5
Molecular Weight475.33 g/mol
Exact Mass475.20
IUPAC Name[1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate
SMILESCC1(C)OB(c2ccc(NC(=O)C(OC(=O)c3ccccc3)c3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C27H27BFNO5/c1-26(2)27(3,4)35-28(34-26)20-12-16-22(17-13-20)30-24(31)23(18-10-14-21(29)15-11-18)33-25(32)19-8-6-5-7-9-19/h5-17,23H,1-4H3,(H,30,31)
InChIKeyCQXQTNSVXIYRNB-UHFFFAOYSA-N
XLogP4.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 54.66
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

[2-(4-Acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2386868
[2-(2,4-Difluoroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2437621
1-oxo-N-phenyl-3,4-dihydro-1H-isochromene-3-carboxamide
CID 4906278
3-((4-Fluorophenyl)carbonyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide
CID 11976726
2-[(2-Fluorophenyl)amino]-2-oxoethyl 4-(acetylamino)benzoate
CID 2116832
2-Oxo-2-(phenylamino)ethyl 2-(phenylamino)benzoate
CID 2348438
[2-Oxo-2-(2-phenylanilino)ethyl] 3-(dimethylamino)benzoate
CID 2413255
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
2-(4-Methylphenyl)-2-oxo-1-phenylethyl 4-[(3-methylphenyl)amino]-4-oxobutanoate
CID 2926066
2-(4-Methylphenyl)-2-oxo-1-phenylethyl 3-(acetylamino)benzoate
CID 2926436
4-[[Oxo(2-oxolanyl)methyl]amino]benzoic acid butyl ester
CID 2931826
N-(2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2953184

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate?
The IUPAC name of [1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate (CID 154573596) is [1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate.
What is the SMILES notation for [1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate?
The canonical SMILES for [1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate is CC1(C)OB(c2ccc(NC(=O)C(OC(=O)c3ccccc3)c3ccc(F)cc3)cc2)OC1(C)C.
What is the InChIKey of [1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate?
The InChIKey is CQXQTNSVXIYRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BFNO5/c1-26(2)27(3,4)35-28(34-26)20-12-16-22(17-13-20)30-24(31)23(18-10-14-21(29)15-11-18)33-25(32)19-8-6-5-7-9-19/h5-17,23H,1-4H3,(H,30,31).
What are the key properties of [1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate?
[1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate has a molecular weight of 475.33 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] benzoate is sourced from PubChem (CID 154573596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).