4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid

C22H19NO7 — CID 1122782

IUPAC4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19NO7/c24-17(25)7-4-10-23-19(14-8-9-15-16(11-14)30-12-29-15)18(21(27)22(23)28)20(26)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,19,26H,4,7,10,12H2,(H,24,25)/t19-/m1/s1
InChIKeyYDCBHFHLKFJLNW-LJQANCHMSA-N
MW409.39 g/mol
LogP2.70
Rot. Bonds6

About 4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid

4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 1122782) has the molecular formula C22H19NO7 and a molecular weight of 409.39 g/mol. Its IUPAC name is 4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID1122782
Molecular FormulaC22H19NO7
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19NO7/c24-17(25)7-4-10-23-19(14-8-9-15-16(11-14)30-12-29-15)18(21(27)22(23)28)20(26)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,19,26H,4,7,10,12H2,(H,24,25)/t19-/m1/s1
InChIKeyYDCBHFHLKFJLNW-LJQANCHMSA-N
XLogP2.70
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 56919407
4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5441843
(4E,5R)-5-(1,3-benzodioxol-5-yl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98399838
(4E)-5-(1,3-benzodioxol-5-yl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5290616
methyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate
CID 1146861
4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5345561
6-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5310646
4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 40641817
4-[(4E,5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]butanoic acid
CID 5443445
4-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]butanoic acid
CID 1122775
6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98378645
4-[3-[hydroxy(phenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 2879245

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid (CID 1122782) is 4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is YDCBHFHLKFJLNW-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19NO7/c24-17(25)7-4-10-23-19(14-8-9-15-16(11-14)30-12-29-15)18(21(27)22(23)28)20(26)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,19,26H,4,7,10,12H2,(H,24,25)/t19-/m1/s1.
What are the key properties of 4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid has a molecular weight of 409.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 1122782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).