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

C27H27BFNO5 — CID 154573595

IUPAC[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 4-fluorobenzoate
SMILESCC1(C)OB(c2ccc(NC(=O)C(OC(=O)c3ccc(F)cc3)c3ccccc3)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(18-8-6-5-7-9-18)33-25(32)19-10-14-21(29)15-11-19/h5-17,23H,1-4H3,(H,30,31)
InChIKeyDYUQRRCBTUPXJH-UHFFFAOYSA-N
MW475.33 g/mol
LogP4.66
Rot. Bonds6

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

[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 4-fluorobenzoate (PubChem CID 154573595) has the molecular formula C27H27BFNO5 and a molecular weight of 475.33 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] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 4-fluorobenzoate
PubChem CID154573595
Molecular FormulaC27H27BFNO5
Molecular Weight475.33 g/mol
Exact Mass475.20
IUPAC Name[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 4-fluorobenzoate
SMILESCC1(C)OB(c2ccc(NC(=O)C(OC(=O)c3ccc(F)cc3)c3ccccc3)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(18-8-6-5-7-9-18)33-25(32)19-10-14-21(29)15-11-19/h5-17,23H,1-4H3,(H,30,31)
InChIKeyDYUQRRCBTUPXJH-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-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate
CID 42971872
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444
[1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate
CID 156646562
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 55320929
[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
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 2646722
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methylfuran-3-carboxylate
CID 7663789
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 7725604
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-hydroxybenzoate
CID 2646591
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate
CID 46794981
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] propanoate
CID 42902056
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-fluorobenzoate
CID 17415012

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] 4-fluorobenzoate?
The IUPAC name of [2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 4-fluorobenzoate (CID 154573595) is [2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 4-fluorobenzoate.
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] 4-fluorobenzoate?
The canonical SMILES for [2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 4-fluorobenzoate is CC1(C)OB(c2ccc(NC(=O)C(OC(=O)c3ccc(F)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] 4-fluorobenzoate?
The InChIKey is DYUQRRCBTUPXJH-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(18-8-6-5-7-9-18)33-25(32)19-10-14-21(29)15-11-19/h5-17,23H,1-4H3,(H,30,31).
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] 4-fluorobenzoate?
[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 4-fluorobenzoate 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 [2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 4-fluorobenzoate is sourced from PubChem (CID 154573595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).