methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate

C24H23NO8 — CID 6997708

IUPACmethyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H23NO8/c1-30-10-9-25-20(14-3-5-15(6-4-14)24(29)31-2)19(22(27)23(25)28)21(26)16-7-8-17-18(13-16)33-12-11-32-17/h3-8,13,20,26H,9-12H2,1-2H3/b21-19-/t20-/m0/s1
InChIKeyPGCYODCIHLEOEM-LCPUNJGISA-N
MW453.45 g/mol
LogP2.31
Rot. Bonds6

About methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 6997708) has the molecular formula C24H23NO8 and a molecular weight of 453.45 g/mol. Its IUPAC name is methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID6997708
Molecular FormulaC24H23NO8
Molecular Weight453.45 g/mol
Exact Mass453.14
IUPAC Namemethyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H23NO8/c1-30-10-9-25-20(14-3-5-15(6-4-14)24(29)31-2)19(22(27)23(25)28)21(26)16-7-8-17-18(13-16)33-12-11-32-17/h3-8,13,20,26H,9-12H2,1-2H3/b21-19-/t20-/m0/s1
InChIKeyPGCYODCIHLEOEM-LCPUNJGISA-N
XLogP2.31
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.31
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'}

Analyze methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate with MolForge

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Related Compounds

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
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3784793
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 27305923
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
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,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98382463
(4Z)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602470
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108663862
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3373909
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 9498113
methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate
CID 3382422

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of 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) is methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is PGCYODCIHLEOEM-LCPUNJGISA-N. The full InChI is InChI=1S/C24H23NO8/c1-30-10-9-25-20(14-3-5-15(6-4-14)24(29)31-2)19(22(27)23(25)28)21(26)16-7-8-17-18(13-16)33-12-11-32-17/h3-8,13,20,26H,9-12H2,1-2H3/b21-19-/t20-/m0/s1.
What are the key properties of methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 453.45 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 6997708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).