(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

C26H29ClN2O4 — CID 110277253

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCCC2)c1
InChIInChI=1S/C26H29ClN2O4/c1-2-16-33-21-7-5-6-19(17-21)23-22(24(30)18-8-10-20(27)11-9-18)25(31)26(32)29(23)15-14-28-12-3-4-13-28/h5-11,17,23,30H,2-4,12-16H2,1H3/b24-22+
InChIKeyIGUSMZRDMWTBCV-ZNTNEXAZSA-N
MW468.98 g/mol
LogP4.65
Rot. Bonds8

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 110277253) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
PubChem CID110277253
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCCC2)c1
InChIInChI=1S/C26H29ClN2O4/c1-2-16-33-21-7-5-6-19(17-21)23-22(24(30)18-8-10-20(27)11-9-18)25(31)26(32)29(23)15-14-28-12-3-4-13-28/h5-11,17,23,30H,2-4,12-16H2,1H3/b24-22+
InChIKeyIGUSMZRDMWTBCV-ZNTNEXAZSA-N
XLogP4.65
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 54.65
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

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28760583
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3367516
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28766152
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28803783
4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3784711
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 40861068
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 5389470
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6119546
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664456
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6169259
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664507
4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 5153624

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (CID 110277253) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is CCCOc1cccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCCC2)c1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is IGUSMZRDMWTBCV-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-2-16-33-21-7-5-6-19(17-21)23-22(24(30)18-8-10-20(27)11-9-18)25(31)26(32)29(23)15-14-28-12-3-4-13-28/h5-11,17,23,30H,2-4,12-16H2,1H3/b24-22+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 468.98 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).