(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C25H29NO4 — CID 108618437

IUPAC(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CCOC(C)C)c1
InChIInChI=1S/C25H29NO4/c1-15(2)30-12-11-26-22(19-8-6-7-16(3)13-19)21(24(28)25(26)29)23(27)20-14-17(4)9-10-18(20)5/h6-10,13-15,22,27H,11-12H2,1-5H3/b23-21+
InChIKeySXSBZERQPZTCBA-XTQSDGFTSA-N
MW407.51 g/mol
LogP4.46
Rot. Bonds6

About (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108618437) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108618437
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CCOC(C)C)c1
InChIInChI=1S/C25H29NO4/c1-15(2)30-12-11-26-22(19-8-6-7-16(3)13-19)21(24(28)25(26)29)23(27)20-14-17(4)9-10-18(20)5/h6-10,13-15,22,27H,11-12H2,1-5H3/b23-21+
InChIKeySXSBZERQPZTCBA-XTQSDGFTSA-N
XLogP4.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.46
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)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618470
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618426
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620090
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619916
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108637828
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618410
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620264
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618438
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618475
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4711285
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108691712
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701837

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108618437) is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CCOC(C)C)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is SXSBZERQPZTCBA-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29NO4/c1-15(2)30-12-11-26-22(19-8-6-7-16(3)13-19)21(24(28)25(26)29)23(27)20-14-17(4)9-10-18(20)5/h6-10,13-15,22,27H,11-12H2,1-5H3/b23-21+.
What are the key properties of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 407.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108618437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).