ethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate

C22H23N3O8 — CID 3898253

IUPACethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1COC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23N3O8/c1-2-32-17(27)10-6-5-9-16(26)19-15(23-22(31)24-19)12-33-18(28)11-25-20(29)13-7-3-4-8-14(13)21(25)30/h3-4,7-8H,2,5-6,9-12H2,1H3,(H2,23,24,31)
InChIKeyJVFPSLFGZNSFDZ-UHFFFAOYSA-N
MW457.44 g/mol
LogP1.35
Rot. Bonds11

About ethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate

ethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate (PubChem CID 3898253) has the molecular formula C22H23N3O8 and a molecular weight of 457.44 g/mol. Its IUPAC name is ethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate
PubChem CID3898253
Molecular FormulaC22H23N3O8
Molecular Weight457.44 g/mol
Exact Mass457.15
IUPAC Nameethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1COC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23N3O8/c1-2-32-17(27)10-6-5-9-16(26)19-15(23-22(31)24-19)12-33-18(28)11-25-20(29)13-7-3-4-8-14(13)21(25)30/h3-4,7-8H,2,5-6,9-12H2,1H3,(H2,23,24,31)
InChIKeyJVFPSLFGZNSFDZ-UHFFFAOYSA-N
XLogP1.35
TPSA155.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate?
The IUPAC name of ethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate (CID 3898253) is ethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate.
What is the SMILES notation for ethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate?
The canonical SMILES for ethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate is CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1COC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate?
The InChIKey is JVFPSLFGZNSFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O8/c1-2-32-17(27)10-6-5-9-16(26)19-15(23-22(31)24-19)12-33-18(28)11-25-20(29)13-7-3-4-8-14(13)21(25)30/h3-4,7-8H,2,5-6,9-12H2,1H3,(H2,23,24,31).
What are the key properties of ethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate?
ethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate has a molecular weight of 457.44 g/mol, XLogP of 1.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate is sourced from PubChem (CID 3898253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).