(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C24H27NO4 — CID 98377561

IUPAC(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H27NO4/c1-15(2)17-9-11-18(12-10-17)21-20(22(26)19-7-5-16(3)6-8-19)23(27)24(28)25(21)13-14-29-4/h5-12,15,21,26H,13-14H2,1-4H3/b22-20+/t21-/m1/s1
InChIKeyNZCSUTDUEAEMHD-JBCNATCCSA-N
MW393.48 g/mol
LogP4.19
Rot. Bonds6

About (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 98377561) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID98377561
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H27NO4/c1-15(2)17-9-11-18(12-10-17)21-20(22(26)19-7-5-16(3)6-8-19)23(27)24(28)25(21)13-14-29-4/h5-12,15,21,26H,13-14H2,1-4H3/b22-20+/t21-/m1/s1
InChIKeyNZCSUTDUEAEMHD-JBCNATCCSA-N
XLogP4.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.19
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 7232781
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98317871
4-[(E)-hydroxy-[1-(2-methoxyethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 6178425
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7441508
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643674
(5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41039990
(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98352258
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643654
(4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6222669
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6121363
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643726
(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98382463

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 98377561) is (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is NZCSUTDUEAEMHD-JBCNATCCSA-N. The full InChI is InChI=1S/C24H27NO4/c1-15(2)17-9-11-18(12-10-17)21-20(22(26)19-7-5-16(3)6-8-19)23(27)24(28)25(21)13-14-29-4/h5-12,15,21,26H,13-14H2,1-4H3/b22-20+/t21-/m1/s1.
What are the key properties of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 393.48 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98377561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).