4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid

C23H23NO6 — CID 5346761

IUPAC4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1CCCC(=O)O
InChIInChI=1S/C23H23NO6/c1-14-9-11-15(12-10-14)21(27)19-20(16-6-3-4-7-17(16)30-2)24(23(29)22(19)28)13-5-8-18(25)26/h3-4,6-7,9-12,20,27H,5,8,13H2,1-2H3,(H,25,26)/b21-19+
InChIKeyBHWIPIANRFLYQA-XUTLUUPISA-N
MW409.44 g/mol
LogP3.29
Rot. Bonds7

About 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid

4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 5346761) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID5346761
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1CCCC(=O)O
InChIInChI=1S/C23H23NO6/c1-14-9-11-15(12-10-14)21(27)19-20(16-6-3-4-7-17(16)30-2)24(23(29)22(19)28)13-5-8-18(25)26/h3-4,6-7,9-12,20,27H,5,8,13H2,1-2H3,(H,25,26)/b21-19+
InChIKeyBHWIPIANRFLYQA-XUTLUUPISA-N
XLogP3.29
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 6614963
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108580063
4-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 7232774
3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 1130628
4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443443
4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3149011
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108614986
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614580
4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5345561
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5389255
3-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 23823310
6-[(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5345304

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid (CID 5346761) is 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid is COc1ccccc1C1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1CCCC(=O)O.
What is the InChIKey of 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is BHWIPIANRFLYQA-XUTLUUPISA-N. The full InChI is InChI=1S/C23H23NO6/c1-14-9-11-15(12-10-14)21(27)19-20(16-6-3-4-7-17(16)30-2)24(23(29)22(19)28)13-5-8-18(25)26/h3-4,6-7,9-12,20,27H,5,8,13H2,1-2H3,(H,25,26)/b21-19+.
What are the key properties of 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid?
4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid has a molecular weight of 409.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 5346761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).