N-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C25H22N2O7 — CID 108607743

IUPACN-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccco2)c1
InChIInChI=1S/C25H22N2O7/c1-14(28)26-15-6-8-16(9-7-15)27-22(20-5-4-12-34-20)21(24(30)25(27)31)23(29)18-13-17(32-2)10-11-19(18)33-3/h4-13,22,29H,1-3H3,(H,26,28)/b23-21-
InChIKeyLKVODDDYBWFUTP-LNVKXUELSA-N
MW462.46 g/mol
LogP3.88
Rot. Bonds6

About N-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108607743) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is N-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID108607743
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC NameN-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccco2)c1
InChIInChI=1S/C25H22N2O7/c1-14(28)26-15-6-8-16(9-7-15)27-22(20-5-4-12-34-20)21(24(30)25(27)31)23(29)18-13-17(32-2)10-11-19(18)33-3/h4-13,22,29H,1-3H3,(H,26,28)/b23-21-
InChIKeyLKVODDDYBWFUTP-LNVKXUELSA-N
XLogP3.88
TPSA118.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.88
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

(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654258
N-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108607806
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654181
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653301
methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607319
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655388
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654176
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654729
(4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108607039
(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108654728
(4Z)-1-(3-chloro-2-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653997
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108607927

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108607743) is N-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1ccc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccco2)c1.
What is the InChIKey of N-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is LKVODDDYBWFUTP-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-14(28)26-15-6-8-16(9-7-15)27-22(20-5-4-12-34-20)21(24(30)25(27)31)23(29)18-13-17(32-2)10-11-19(18)33-3/h4-13,22,29H,1-3H3,(H,26,28)/b23-21-.
What are the key properties of N-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 462.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108607743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).