4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate

C24H22NO5- — CID 7447195

IUPAC4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCCC(=O)[O-])[C@H]2/C=C/c2ccccc2)cc1
InChIInChI=1S/C24H23NO5/c1-16-9-12-18(13-10-16)22(28)21-19(14-11-17-6-3-2-4-7-17)25(24(30)23(21)29)15-5-8-20(26)27/h2-4,6-7,9-14,19,28H,5,8,15H2,1H3,(H,26,27)/p-1/b14-11+,22-21?/t19-/m0/s1
InChIKeyLEQKBZDBWNQATE-ZXCURROGSA-M
MW404.44 g/mol
LogP2.29
Rot. Bonds7

About 4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate

4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate (PubChem CID 7447195) has the molecular formula C24H22NO5- and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Name4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate
PubChem CID7447195
Molecular FormulaC24H22NO5-
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCCC(=O)[O-])[C@H]2/C=C/c2ccccc2)cc1
InChIInChI=1S/C24H23NO5/c1-16-9-12-18(13-10-16)22(28)21-19(14-11-17-6-3-2-4-7-17)25(24(30)23(21)29)15-5-8-20(26)27/h2-4,6-7,9-14,19,28H,5,8,15H2,1H3,(H,26,27)/p-1/b14-11+,22-21?/t19-/m0/s1
InChIKeyLEQKBZDBWNQATE-ZXCURROGSA-M
XLogP2.29
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
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-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid
CID 5291834
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione
CID 126477674
4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5345561
6-[(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5345304
4-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 7232774
6-[(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoate
CID 7410020
4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
CID 5128537
4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5346761
4-[(2S,3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98376019
(5S)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 7388195
4-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 40644559
4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate
CID 7106972

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate?
The IUPAC name of 4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate (CID 7447195) is 4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate.
What is the SMILES notation for 4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate?
The canonical SMILES for 4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate is Cc1ccc(C(O)=C2C(=O)C(=O)N(CCCC(=O)[O-])[C@H]2/C=C/c2ccccc2)cc1.
What is the InChIKey of 4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate?
The InChIKey is LEQKBZDBWNQATE-ZXCURROGSA-M. The full InChI is InChI=1S/C24H23NO5/c1-16-9-12-18(13-10-16)22(28)21-19(14-11-17-6-3-2-4-7-17)25(24(30)23(21)29)15-5-8-20(26)27/h2-4,6-7,9-14,19,28H,5,8,15H2,1H3,(H,26,27)/p-1/b14-11+,22-21?/t19-/m0/s1.
What are the key properties of 4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate?
4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate has a molecular weight of 404.44 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 7447195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).