(4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione

C25H29NO4 — CID 108649780

IUPAC(4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2OC)C1c1ccc(CC)cc1
InChIInChI=1S/C25H29NO4/c1-5-7-14-26-22(18-11-9-17(6-2)10-12-18)21(24(28)25(26)29)23(27)19-15-16(3)8-13-20(19)30-4/h8-13,15,22,27H,5-7,14H2,1-4H3/b23-21+
InChIKeyMITCYNNGAIOXFC-XTQSDGFTSA-N
MW407.51 g/mol
LogP4.79
Rot. Bonds7

About (4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108649780) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108649780
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2OC)C1c1ccc(CC)cc1
InChIInChI=1S/C25H29NO4/c1-5-7-14-26-22(18-11-9-17(6-2)10-12-18)21(24(28)25(26)29)23(27)19-15-16(3)8-13-20(19)30-4/h8-13,15,22,27H,5-7,14H2,1-4H3/b23-21+
InChIKeyMITCYNNGAIOXFC-XTQSDGFTSA-N
XLogP4.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.79
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)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649544
(4E)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108615164
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640648
(4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649806
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108615969
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612851
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108649979
(4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635635
(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634897
(4E)-1-butyl-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627880
(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664022
(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108615479

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108649780) is (4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2OC)C1c1ccc(CC)cc1.
What is the InChIKey of (4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is MITCYNNGAIOXFC-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29NO4/c1-5-7-14-26-22(18-11-9-17(6-2)10-12-18)21(24(28)25(26)29)23(27)19-15-16(3)8-13-20(19)30-4/h8-13,15,22,27H,5-7,14H2,1-4H3/b23-21+.
What are the key properties of (4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 407.51 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108649780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).