(5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione

C24H25NO4 — CID 27305800

IUPAC(5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccc(OCCC)c(C)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H25NO4/c1-4-13-25-21(17-9-7-6-8-10-17)20(23(27)24(25)28)22(26)18-11-12-19(16(3)15-18)29-14-5-2/h4,6-12,15,21,26H,1,5,13-14H2,2-3H3/t21-/m0/s1
InChIKeyZDRMGLMYJGPNGE-NRFANRHFSA-N
MW391.47 g/mol
LogP4.39
Rot. Bonds7

About (5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione

(5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione (PubChem CID 27305800) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
PubChem CID27305800
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccc(OCCC)c(C)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H25NO4/c1-4-13-25-21(17-9-7-6-8-10-17)20(23(27)24(25)28)22(26)18-11-12-19(16(3)15-18)29-14-5-2/h4,6-12,15,21,26H,1,5,13-14H2,2-3H3/t21-/m0/s1
InChIKeyZDRMGLMYJGPNGE-NRFANRHFSA-N
XLogP4.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640577
(5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 27308391
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305809
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597960
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 7371754
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-phenylpyrrolidine-2,3-dione
CID 40895301
(4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620042
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612867
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640661
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305802
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 56693644
(4Z)-1-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678557

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione (CID 27305800) is (5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione is C=CCN1C(=O)C(=O)C(=C(O)c2ccc(OCCC)c(C)c2)[C@@H]1c1ccccc1.
What is the InChIKey of (5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione?
The InChIKey is ZDRMGLMYJGPNGE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25NO4/c1-4-13-25-21(17-9-7-6-8-10-17)20(23(27)24(25)28)22(26)18-11-12-19(16(3)15-18)29-14-5-2/h4,6-12,15,21,26H,1,5,13-14H2,2-3H3/t21-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione has a molecular weight of 391.47 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione is sourced from PubChem (CID 27305800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).