(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione

C25H28ClNO4 — CID 108652332

IUPAC(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(Cl)c2OC)C1c1ccccc1C
InChIInChI=1S/C25H28ClNO4/c1-5-6-9-12-27-21(17-11-8-7-10-16(17)3)20(23(29)25(27)30)22(28)18-13-15(2)14-19(26)24(18)31-4/h7-8,10-11,13-14,21,28H,5-6,9,12H2,1-4H3/b22-20+
InChIKeyAWGYZUKKLCXFKK-LSDHQDQOSA-N
MW441.96 g/mol
LogP5.58
Rot. Bonds7

About (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108652332) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
PubChem CID108652332
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(Cl)c2OC)C1c1ccccc1C
InChIInChI=1S/C25H28ClNO4/c1-5-6-9-12-27-21(17-11-8-7-10-16(17)3)20(23(29)25(27)30)22(28)18-13-15(2)14-19(26)24(18)31-4/h7-8,10-11,13-14,21,28H,5-6,9,12H2,1-4H3/b22-20+
InChIKeyAWGYZUKKLCXFKK-LSDHQDQOSA-N
XLogP5.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640680
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650505
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652300
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108645967
(4Z)-1-butyl-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624256
(4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614800
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652274
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108637393
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108603115
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652293
(4Z)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624343
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108645999

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione (CID 108652332) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(Cl)c2OC)C1c1ccccc1C.
What is the InChIKey of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione?
The InChIKey is AWGYZUKKLCXFKK-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-5-6-9-12-27-21(17-11-8-7-10-16(17)3)20(23(29)25(27)30)22(28)18-13-15(2)14-19(26)24(18)31-4/h7-8,10-11,13-14,21,28H,5-6,9,12H2,1-4H3/b22-20+.
What are the key properties of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione?
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 441.96 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108652332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).