(5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C22H21Cl2NO5 — CID 41036218

IUPAC(5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2NO5/c1-12-10-14(30-3)5-7-15(12)20(26)18-19(16-6-4-13(23)11-17(16)24)25(8-9-29-2)22(28)21(18)27/h4-7,10-11,19,26H,8-9H2,1-3H3/t19-/m0/s1
InChIKeyWUIZAKXMPYLFSO-IBGZPJMESA-N
MW450.32 g/mol
LogP4.38
Rot. Bonds6

About (5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 41036218) has the molecular formula C22H21Cl2NO5 and a molecular weight of 450.32 g/mol. Its IUPAC name is (5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID41036218
Molecular FormulaC22H21Cl2NO5
Molecular Weight450.32 g/mol
Exact Mass449.08
IUPAC Name(5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2NO5/c1-12-10-14(30-3)5-7-15(12)20(26)18-19(16-6-4-13(23)11-17(16)24)25(8-9-29-2)22(28)21(18)27/h4-7,10-11,19,26H,8-9H2,1-3H3/t19-/m0/s1
InChIKeyWUIZAKXMPYLFSO-IBGZPJMESA-N
XLogP4.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 54.38
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,5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377945
(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 98373963
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98377404
5-(2-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3147678
(4E,5S)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98345671
5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3462965
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40504367
5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3147677
(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98350710
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 40983874
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 40928279
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3147689

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 41036218) is (5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is WUIZAKXMPYLFSO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21Cl2NO5/c1-12-10-14(30-3)5-7-15(12)20(26)18-19(16-6-4-13(23)11-17(16)24)25(8-9-29-2)22(28)21(18)27/h4-7,10-11,19,26H,8-9H2,1-3H3/t19-/m0/s1.
What are the key properties of (5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 450.32 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41036218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).