ethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate

C23H22N2O5 — CID 135454103

IUPACethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate
SMILESCCC/C(O)=C(/C=N/c1ccccc1N1C(=O)c2ccccc2C1=O)C(=O)OCC
InChIInChI=1S/C23H22N2O5/c1-3-9-20(26)17(23(29)30-4-2)14-24-18-12-7-8-13-19(18)25-21(27)15-10-5-6-11-16(15)22(25)28/h5-8,10-14,26H,3-4,9H2,1-2H3/b20-17+,24-14+
InChIKeyGXXYSCJKNWVWNI-PSAJCDLISA-N
MW406.44 g/mol
LogP4.36
Rot. Bonds7

About ethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate

ethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate (PubChem CID 135454103) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate
PubChem CID135454103
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Nameethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate
SMILESCCC/C(O)=C(/C=N/c1ccccc1N1C(=O)c2ccccc2C1=O)C(=O)OCC
InChIInChI=1S/C23H22N2O5/c1-3-9-20(26)17(23(29)30-4-2)14-24-18-12-7-8-13-19(18)25-21(27)15-10-5-6-11-16(15)22(25)28/h5-8,10-14,26H,3-4,9H2,1-2H3/b20-17+,24-14+
InChIKeyGXXYSCJKNWVWNI-PSAJCDLISA-N
XLogP4.36
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate
CID 135464267
ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate
CID 139070859
ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 102164376
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate
CID 135410048
diethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate
CID 168518930
ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135401816
ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135543737
ethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate
CID 174484074
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135414504
ethyl 2-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoate
CID 23853303

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate?
The IUPAC name of ethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate (CID 135454103) is ethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate.
What is the SMILES notation for ethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate?
The canonical SMILES for ethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate is CCC/C(O)=C(/C=N/c1ccccc1N1C(=O)c2ccccc2C1=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate?
The InChIKey is GXXYSCJKNWVWNI-PSAJCDLISA-N. The full InChI is InChI=1S/C23H22N2O5/c1-3-9-20(26)17(23(29)30-4-2)14-24-18-12-7-8-13-19(18)25-21(27)15-10-5-6-11-16(15)22(25)28/h5-8,10-14,26H,3-4,9H2,1-2H3/b20-17+,24-14+.
What are the key properties of ethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate?
ethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate has a molecular weight of 406.44 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate is sourced from PubChem (CID 135454103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).