propan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C29H25NO7 — CID 108708499

IUPACpropan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCO4)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C29H25NO7/c1-16(2)37-29(35)18-3-8-21(9-4-18)30-25(17-5-10-22(31)11-6-17)24(27(33)28(30)34)26(32)20-7-12-23-19(15-20)13-14-36-23/h3-12,15-16,25,31-32H,13-14H2,1-2H3/b26-24-
InChIKeyBXJRQHYOOWJDIO-LCUIJRPUSA-N
MW499.52 g/mol
LogP4.52
Rot. Bonds5

About propan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

propan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108708499) has the molecular formula C29H25NO7 and a molecular weight of 499.52 g/mol. Its IUPAC name is propan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108708499
Molecular FormulaC29H25NO7
Molecular Weight499.52 g/mol
Exact Mass499.16
IUPAC Namepropan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCO4)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C29H25NO7/c1-16(2)37-29(35)18-3-8-21(9-4-18)30-25(17-5-10-22(31)11-6-17)24(27(33)28(30)34)26(32)20-7-12-23-19(15-20)13-14-36-23/h3-12,15-16,25,31-32H,13-14H2,1-2H3/b26-24-
InChIKeyBXJRQHYOOWJDIO-LCUIJRPUSA-N
XLogP4.52
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

propan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673173
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582269
propan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708453
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108642187
propan-2-yl 4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678013
(4Z)-1-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108682979
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-phenyl-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108599167
methyl 3-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665715
(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 108678820
propan-2-yl 4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108713880
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108700812
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108725218

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of propan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108708499) is propan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CC(C)OC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCO4)C2c2ccc(O)cc2)cc1.
What is the InChIKey of propan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is BXJRQHYOOWJDIO-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H25NO7/c1-16(2)37-29(35)18-3-8-21(9-4-18)30-25(17-5-10-22(31)11-6-17)24(27(33)28(30)34)26(32)20-7-12-23-19(15-20)13-14-36-23/h3-12,15-16,25,31-32H,13-14H2,1-2H3/b26-24-.
What are the key properties of propan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
propan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 499.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108708499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).