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

C30H31NO5 — CID 108713576

IUPAC(4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3C)C2c2cccc(C)c2)cc1OCC
InChIInChI=1S/C30H31NO5/c1-6-35-24-14-13-22(17-25(24)36-7-2)31-27(21-10-8-9-18(3)15-21)26(29(33)30(31)34)28(32)23-16-19(4)11-12-20(23)5/h8-17,27,32H,6-7H2,1-5H3/b28-26+
InChIKeyLSJVGXFLOVNIPL-BYCLXTJYSA-N
MW485.58 g/mol
LogP6.04
Rot. Bonds7

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

(4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108713576) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is (4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108713576
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name(4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3C)C2c2cccc(C)c2)cc1OCC
InChIInChI=1S/C30H31NO5/c1-6-35-24-14-13-22(17-25(24)36-7-2)31-27(21-10-8-9-18(3)15-21)26(29(33)30(31)34)28(32)23-16-19(4)11-12-20(23)5/h8-17,27,32H,6-7H2,1-5H3/b28-26+
InChIKeyLSJVGXFLOVNIPL-BYCLXTJYSA-N
XLogP6.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.04
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

(4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108713567
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108596037
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108713581
(4E)-1-(3,4-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703602
(4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108708306
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675740
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590742
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583689
(4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108677807
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583671
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618647
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108675362

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108713576) is (4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3C)C2c2cccc(C)c2)cc1OCC.
What is the InChIKey of (4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is LSJVGXFLOVNIPL-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-6-35-24-14-13-22(17-25(24)36-7-2)31-27(21-10-8-9-18(3)15-21)26(29(33)30(31)34)28(32)23-16-19(4)11-12-20(23)5/h8-17,27,32H,6-7H2,1-5H3/b28-26+.
What are the key properties of (4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 485.58 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108713576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).