N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C27H22N2O7 — CID 108665869

IUPACN-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C27H22N2O7/c1-15(30)28-18-6-8-19(9-7-18)29-24(16-3-10-20(34-2)11-4-16)23(26(32)27(29)33)25(31)17-5-12-21-22(13-17)36-14-35-21/h3-13,24,31H,14H2,1-2H3,(H,28,30)/b25-23-
InChIKeyYWCBBZQGWKDGOG-BZZOAKBMSA-N
MW486.48 g/mol
LogP4.01
Rot. Bonds5

About N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108665869) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID108665869
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC NameN-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C27H22N2O7/c1-15(30)28-18-6-8-19(9-7-18)29-24(16-3-10-20(34-2)11-4-16)23(26(32)27(29)33)25(31)17-5-12-21-22(13-17)36-14-35-21/h3-13,24,31H,14H2,1-2H3,(H,28,30)/b25-23-
InChIKeyYWCBBZQGWKDGOG-BZZOAKBMSA-N
XLogP4.01
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.01
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

N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666822
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665354
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575950
N-[4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide
CID 108599022
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612215
N-[4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665843
N-[4-[(3Z)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665845
N-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665850
[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687825
4-[(3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108576332
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666390
[4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687864

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108665869) is N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is YWCBBZQGWKDGOG-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H22N2O7/c1-15(30)28-18-6-8-19(9-7-18)29-24(16-3-10-20(34-2)11-4-16)23(26(32)27(29)33)25(31)17-5-12-21-22(13-17)36-14-35-21/h3-13,24,31H,14H2,1-2H3,(H,28,30)/b25-23-.
What are the key properties of N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 486.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108665869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).