methyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

C29H25NO6 — CID 108696199

IUPACmethyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CCO4)C2c2ccccc2C)cc1
InChIInChI=1S/C29H25NO6/c1-17-5-3-4-6-22(17)25-24(26(31)21-11-12-23-20(15-21)13-14-36-23)27(32)28(33)30(25)16-18-7-9-19(10-8-18)29(34)35-2/h3-12,15,25,31H,13-14,16H2,1-2H3/b26-24+
InChIKeyTWNKQBZRODQGRG-SHHOIMCASA-N
MW483.52 g/mol
LogP4.34
Rot. Bonds5

About methyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

methyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108696199) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is methyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
PubChem CID108696199
Molecular FormulaC29H25NO6
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Namemethyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CCO4)C2c2ccccc2C)cc1
InChIInChI=1S/C29H25NO6/c1-17-5-3-4-6-22(17)25-24(26(31)21-11-12-23-20(15-21)13-14-36-23)27(32)28(33)30(25)16-18-7-9-19(10-8-18)29(34)35-2/h3-12,15,25,31H,13-14,16H2,1-2H3/b26-24+
InChIKeyTWNKQBZRODQGRG-SHHOIMCASA-N
XLogP4.34
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108696198
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxypropyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651884
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651536
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651275
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651883
4-[[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689143
ethyl 4-[[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692362
methyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108696127
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594175
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597963
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108699804
methyl 4-[(2S,3E)-1-benzyl-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98377949

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108696199) is methyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CCO4)C2c2ccccc2C)cc1.
What is the InChIKey of methyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The InChIKey is TWNKQBZRODQGRG-SHHOIMCASA-N. The full InChI is InChI=1S/C29H25NO6/c1-17-5-3-4-6-22(17)25-24(26(31)21-11-12-23-20(15-21)13-14-36-23)27(32)28(33)30(25)16-18-7-9-19(10-8-18)29(34)35-2/h3-12,15,25,31H,13-14,16H2,1-2H3/b26-24+.
What are the key properties of methyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
methyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 483.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108696199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).