(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione

C22H19Cl2NO4 — CID 41300058

IUPAC(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC)c(Cl)c2)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C22H19Cl2NO4/c1-3-10-25-19(13-6-5-7-15(23)11-13)18(21(27)22(25)28)20(26)14-8-9-17(29-4-2)16(24)12-14/h3,5-9,11-12,19,26H,1,4,10H2,2H3/t19-/m1/s1
InChIKeySBBWTVPHTMORLE-LJQANCHMSA-N
MW432.30 g/mol
LogP5.00
Rot. Bonds6

About (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione

(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione (PubChem CID 41300058) has the molecular formula C22H19Cl2NO4 and a molecular weight of 432.30 g/mol. Its IUPAC name is (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
PubChem CID41300058
Molecular FormulaC22H19Cl2NO4
Molecular Weight432.30 g/mol
Exact Mass431.07
IUPAC Name(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC)c(Cl)c2)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C22H19Cl2NO4/c1-3-10-25-19(13-6-5-7-15(23)11-13)18(21(27)22(25)28)20(26)14-8-9-17(29-4-2)16(24)12-14/h3,5-9,11-12,19,26H,1,4,10H2,2H3/t19-/m1/s1
InChIKeySBBWTVPHTMORLE-LJQANCHMSA-N
XLogP5.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 131674339
(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 7025510
(4E,5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98319017
(5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 27308391
(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 6070812
(4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456220
(4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 98387337
(5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305800
(5R)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 27303441
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3771022
1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4631692
(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6248937

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione (CID 41300058) is (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione is C=CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC)c(Cl)c2)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The InChIKey is SBBWTVPHTMORLE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19Cl2NO4/c1-3-10-25-19(13-6-5-7-15(23)11-13)18(21(27)22(25)28)20(26)14-8-9-17(29-4-2)16(24)12-14/h3,5-9,11-12,19,26H,1,4,10H2,2H3/t19-/m1/s1.
What are the key properties of (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione has a molecular weight of 432.30 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione is sourced from PubChem (CID 41300058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).