6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid

C25H25NO7 — CID 56919407

IUPAC6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCCCC(=O)O)C2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H25NO7/c1-15-6-8-16(9-7-15)23(29)21-22(17-10-11-18-19(13-17)33-14-32-18)26(25(31)24(21)30)12-4-2-3-5-20(27)28/h6-11,13,22,29H,2-5,12,14H2,1H3,(H,27,28)/b23-21-
InChIKeyBIPJSBYOFXGVFB-LNVKXUELSA-N
MW451.48 g/mol
LogP3.79
Rot. Bonds8

About 6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid

6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 56919407) has the molecular formula C25H25NO7 and a molecular weight of 451.48 g/mol. Its IUPAC name is 6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
PubChem CID56919407
Molecular FormulaC25H25NO7
Molecular Weight451.48 g/mol
Exact Mass451.16
IUPAC Name6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCCCC(=O)O)C2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H25NO7/c1-15-6-8-16(9-7-15)23(29)21-22(17-10-11-18-19(13-17)33-14-32-18)26(25(31)24(21)30)12-4-2-3-5-20(27)28/h6-11,13,22,29H,2-5,12,14H2,1H3,(H,27,28)/b23-21-
InChIKeyBIPJSBYOFXGVFB-LNVKXUELSA-N
XLogP3.79
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-5-(1,3-benzodioxol-5-yl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5290616
(4E,5R)-5-(1,3-benzodioxol-5-yl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98399838
4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 1122782
6-[(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5345304
6-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98338243
(5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125726
4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5345561
4-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 40644559
(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98328943
[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663475
6-[(2R,3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98377367
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620119

Frequently Asked Questions

What is the IUPAC name of 6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 56919407) is 6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCCCC(=O)O)C2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The InChIKey is BIPJSBYOFXGVFB-LNVKXUELSA-N. The full InChI is InChI=1S/C25H25NO7/c1-15-6-8-16(9-7-15)23(29)21-22(17-10-11-18-19(13-17)33-14-32-18)26(25(31)24(21)30)12-4-2-3-5-20(27)28/h6-11,13,22,29H,2-5,12,14H2,1H3,(H,27,28)/b23-21-.
What are the key properties of 6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid has a molecular weight of 451.48 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 56919407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).