[2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid

C15H19BFNO6 — CID 170563965

IUPAC[2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid
SMILESCCOC(=O)CCC(=O)N1Cc2cc(B(O)O)c(OC)c(F)c2C1
InChIInChI=1S/C15H19BFNO6/c1-3-24-13(20)5-4-12(19)18-7-9-6-11(16(21)22)15(23-2)14(17)10(9)8-18/h6,21-22H,3-5,7-8H2,1-2H3
InChIKeyBVWAEGOYBLWKPN-UHFFFAOYSA-N
MW339.13 g/mol
LogP-0.30
Rot. Bonds6

About [2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid

[2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid (PubChem CID 170563965) has the molecular formula C15H19BFNO6 and a molecular weight of 339.13 g/mol. Its IUPAC name is [2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid
PubChem CID170563965
Molecular FormulaC15H19BFNO6
Molecular Weight339.13 g/mol
Exact Mass339.13
IUPAC Name[2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid
SMILESCCOC(=O)CCC(=O)N1Cc2cc(B(O)O)c(OC)c(F)c2C1
InChIInChI=1S/C15H19BFNO6/c1-3-24-13(20)5-4-12(19)18-7-9-6-11(16(21)22)15(23-2)14(17)10(9)8-18/h6,21-22H,3-5,7-8H2,1-2H3
InChIKeyBVWAEGOYBLWKPN-UHFFFAOYSA-N
XLogP-0.30
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.13
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid with MolForge

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Related Compounds

methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate
CID 174228959
ethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate
CID 167241326
ethyl 4-oxo-4-[4-(4-oxopentanoyl)piperazin-1-yl]butanoate
CID 108570118
ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate
CID 167241322
ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108567802
tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 167241923
ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108568487
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
ethyl 4-(3,4-dihydroxypyrrolidin-1-yl)-4-oxobutanoate
CID 106668262
ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
CID 24727364
ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
CID 114016246

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid?
The IUPAC name of [2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid (CID 170563965) is [2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid.
What is the SMILES notation for [2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid?
The canonical SMILES for [2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid is CCOC(=O)CCC(=O)N1Cc2cc(B(O)O)c(OC)c(F)c2C1.
What is the InChIKey of [2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid?
The InChIKey is BVWAEGOYBLWKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BFNO6/c1-3-24-13(20)5-4-12(19)18-7-9-6-11(16(21)22)15(23-2)14(17)10(9)8-18/h6,21-22H,3-5,7-8H2,1-2H3.
What are the key properties of [2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid?
[2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid has a molecular weight of 339.13 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid is sourced from PubChem (CID 170563965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).