methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

C24H19NO7 — CID 108607465

IUPACmethyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3OC)C2c2ccco2)c1
InChIInChI=1S/C24H19NO7/c1-30-17-10-4-3-9-16(17)21(26)19-20(18-11-6-12-32-18)25(23(28)22(19)27)15-8-5-7-14(13-15)24(29)31-2/h3-13,20,26H,1-2H3/b21-19-
InChIKeySPDAGJALPQTUFE-VZCXRCSSSA-N
MW433.42 g/mol
LogP3.70
Rot. Bonds5

About methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108607465) has the molecular formula C24H19NO7 and a molecular weight of 433.42 g/mol. Its IUPAC name is methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108607465
Molecular FormulaC24H19NO7
Molecular Weight433.42 g/mol
Exact Mass433.12
IUPAC Namemethyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3OC)C2c2ccco2)c1
InChIInChI=1S/C24H19NO7/c1-30-17-10-4-3-9-16(17)21(26)19-20(18-11-6-12-32-18)25(23(28)22(19)27)15-8-5-7-14(13-15)24(29)31-2/h3-13,20,26H,1-2H3/b21-19-
InChIKeySPDAGJALPQTUFE-VZCXRCSSSA-N
XLogP3.70
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
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

methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607319
methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607504
methyl 3-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607470
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654611
methyl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598593
methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607335
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654181
methyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667552
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654620
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654593
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108652603
ethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699296

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108607465) is methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3OC)C2c2ccco2)c1.
What is the InChIKey of methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is SPDAGJALPQTUFE-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H19NO7/c1-30-17-10-4-3-9-16(17)21(26)19-20(18-11-6-12-32-18)25(23(28)22(19)27)15-8-5-7-14(13-15)24(29)31-2/h3-13,20,26H,1-2H3/b21-19-.
What are the key properties of methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 433.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108607465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).