(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione

C22H21Cl2NO6 — CID 108637800

IUPAC(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2OC)C1c1ccccc1
InChIInChI=1S/C22H21Cl2NO6/c1-29-10-9-25-17(12-7-5-4-6-8-12)15(19(27)22(25)28)18(26)13-11-14(23)21(31-3)16(24)20(13)30-2/h4-8,11,17,26H,9-10H2,1-3H3/b18-15+
InChIKeyQCJDHFCNOOIHRX-OBGWFSINSA-N
MW466.32 g/mol
LogP4.08
Rot. Bonds7

About (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 108637800) has the molecular formula C22H21Cl2NO6 and a molecular weight of 466.32 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID108637800
Molecular FormulaC22H21Cl2NO6
Molecular Weight466.32 g/mol
Exact Mass465.07
IUPAC Name(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2OC)C1c1ccccc1
InChIInChI=1S/C22H21Cl2NO6/c1-29-10-9-25-17(12-7-5-4-6-8-12)15(19(27)22(25)28)18(26)13-11-14(23)21(31-3)16(24)20(13)30-2/h4-8,11,17,26H,9-10H2,1-3H3/b18-15+
InChIKeyQCJDHFCNOOIHRX-OBGWFSINSA-N
XLogP4.08
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640587
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108637388
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697424
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639921
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613133
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 108640263
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639598
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585845
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108594791
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 108637771
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108649072
[4-[(3E)-3-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663582

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione (CID 108637800) is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2OC)C1c1ccccc1.
What is the InChIKey of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is QCJDHFCNOOIHRX-OBGWFSINSA-N. The full InChI is InChI=1S/C22H21Cl2NO6/c1-29-10-9-25-17(12-7-5-4-6-8-12)15(19(27)22(25)28)18(26)13-11-14(23)21(31-3)16(24)20(13)30-2/h4-8,11,17,26H,9-10H2,1-3H3/b18-15+.
What are the key properties of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 466.32 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108637800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).