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

C27H22N2O7 — CID 108666822

IUPACN-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C27H22N2O7/c1-15(30)28-18-7-9-19(10-8-18)29-24(16-4-3-5-20(12-16)34-2)23(26(32)27(29)33)25(31)17-6-11-21-22(13-17)36-14-35-21/h3-13,24,31H,14H2,1-2H3,(H,28,30)/b25-23-
InChIKeyAHDNDKNDTOQVLY-BZZOAKBMSA-N
MW486.48 g/mol
LogP4.01
Rot. Bonds5

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

N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108666822) 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-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID108666822
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC NameN-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C27H22N2O7/c1-15(30)28-18-7-9-19(10-8-18)29-24(16-4-3-5-20(12-16)34-2)23(26(32)27(29)33)25(31)17-6-11-21-22(13-17)36-14-35-21/h3-13,24,31H,14H2,1-2H3,(H,28,30)/b25-23-
InChIKeyAHDNDKNDTOQVLY-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-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665869
(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
methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108666651
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
N-[4-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666768
N-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666807
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108676030
N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666784
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666374
N-[3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667048
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665354
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703544

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108666822) is N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-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-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1cccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)c1.
What is the InChIKey of N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is AHDNDKNDTOQVLY-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H22N2O7/c1-15(30)28-18-7-9-19(10-8-18)29-24(16-4-3-5-20(12-16)34-2)23(26(32)27(29)33)25(31)17-6-11-21-22(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-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-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-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108666822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).