methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

C26H28N2O7 — CID 1287535

IUPACmethyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H28N2O7/c1-4-27(5-2)12-13-28-22(16-6-8-17(9-7-16)26(32)33-3)21(24(30)25(28)31)23(29)18-10-11-19-20(14-18)35-15-34-19/h6-11,14,22,29H,4-5,12-13,15H2,1-3H3/t22-/m1/s1
InChIKeyOXZATKCRHJAULI-JOCHJYFZSA-N
MW480.52 g/mol
LogP2.97
Rot. Bonds8

About methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 1287535) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID1287535
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Namemethyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H28N2O7/c1-4-27(5-2)12-13-28-22(16-6-8-17(9-7-16)26(32)33-3)21(24(30)25(28)31)23(29)18-10-11-19-20(14-18)35-15-34-19/h6-11,14,22,29H,4-5,12-13,15H2,1-3H3/t22-/m1/s1
InChIKeyOXZATKCRHJAULI-JOCHJYFZSA-N
XLogP2.97
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4864129
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4864141
(4Z)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6223082
methyl 4-[(2R,3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98375747
methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6997708
1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 4508025
methyl 4-[(2S,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 24867416
methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6997219
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione
CID 6220977
methyl 4-[(2R,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6997591
methyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 27302447
methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6076862

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 1287535) is methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is OXZATKCRHJAULI-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-4-27(5-2)12-13-28-22(16-6-8-17(9-7-16)26(32)33-3)21(24(30)25(28)31)23(29)18-10-11-19-20(14-18)35-15-34-19/h6-11,14,22,29H,4-5,12-13,15H2,1-3H3/t22-/m1/s1.
What are the key properties of methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 480.52 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 1287535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).