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

C28H26ClNO5 — CID 108713581

IUPAC(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2cccc(C)c2)cc1OCC
InChIInChI=1S/C28H26ClNO5/c1-4-34-22-13-12-21(16-23(22)35-5-2)30-25(18-9-6-8-17(3)14-18)24(27(32)28(30)33)26(31)19-10-7-11-20(29)15-19/h6-16,25,31H,4-5H2,1-3H3/b26-24+
InChIKeyNLNKDVPHRRSEEE-SHHOIMCASA-N
MW491.97 g/mol
LogP6.07
Rot. Bonds7

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

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108713581) has the molecular formula C28H26ClNO5 and a molecular weight of 491.97 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108713581
Molecular FormulaC28H26ClNO5
Molecular Weight491.97 g/mol
Exact Mass491.15
IUPAC Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2cccc(C)c2)cc1OCC
InChIInChI=1S/C28H26ClNO5/c1-4-34-22-13-12-21(16-23(22)35-5-2)30-25(18-9-6-8-17(3)14-18)24(27(32)28(30)33)26(31)19-10-7-11-20(29)15-19/h6-16,25,31H,4-5H2,1-3H3/b26-24+
InChIKeyNLNKDVPHRRSEEE-SHHOIMCASA-N
XLogP6.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.97
LogP ≤ 56.07
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)-4-[(3-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618703
(4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108677807
(4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108713576
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108596216
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108670037
(4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108713567
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108618846
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584285
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618647
(4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714173
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669902
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584055

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108713581) is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2cccc(C)c2)cc1OCC.
What is the InChIKey of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is NLNKDVPHRRSEEE-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26ClNO5/c1-4-34-22-13-12-21(16-23(22)35-5-2)30-25(18-9-6-8-17(3)14-18)24(27(32)28(30)33)26(31)19-10-7-11-20(29)15-19/h6-16,25,31H,4-5H2,1-3H3/b26-24+.
What are the key properties of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 491.97 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108713581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).