[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C28H23NO7 — CID 108687825

IUPAC[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C28H23NO7/c1-15-4-8-20(12-16(15)2)29-25(18-5-9-21(10-6-18)36-17(3)30)24(27(32)28(29)33)26(31)19-7-11-22-23(13-19)35-14-34-22/h4-13,25,31H,14H2,1-3H3/b26-24-
InChIKeyPSNUMUPGRCKAQD-LCUIJRPUSA-N
MW485.49 g/mol
LogP4.58
Rot. Bonds4

About [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108687825) has the molecular formula C28H23NO7 and a molecular weight of 485.49 g/mol. Its IUPAC name is [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108687825
Molecular FormulaC28H23NO7
Molecular Weight485.49 g/mol
Exact Mass485.15
IUPAC Name[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C28H23NO7/c1-15-4-8-20(12-16(15)2)29-25(18-5-9-21(10-6-18)36-17(3)30)24(27(32)28(29)33)26(31)19-7-11-22-23(13-19)35-14-34-22/h4-13,25,31H,14H2,1-3H3/b26-24-
InChIKeyPSNUMUPGRCKAQD-LCUIJRPUSA-N
XLogP4.58
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.58
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575950
[4-[(3E)-1-(3,4-dimethylphenyl)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687832
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 108678979
[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
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703979
N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665869
[4-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687817
[4-[(3Z)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687804
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720509
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665354
[4-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687829
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674709

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108687825) is [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is PSNUMUPGRCKAQD-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H23NO7/c1-15-4-8-20(12-16(15)2)29-25(18-5-9-21(10-6-18)36-17(3)30)24(27(32)28(29)33)26(31)19-7-11-22-23(13-19)35-14-34-22/h4-13,25,31H,14H2,1-3H3/b26-24-.
What are the key properties of [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 485.49 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108687825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).