(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C26H25Cl2N3O4 — CID 23905744

IUPAC(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H25Cl2N3O4/c1-16(2)35-19-7-4-17(5-8-19)24(32)22-23(18-6-9-20(27)21(28)14-18)31(26(34)25(22)33)12-3-11-30-13-10-29-15-30/h4-10,13-16,23,32H,3,11-12H2,1-2H3/b24-22-
InChIKeyQYSAWVNAYLDBQM-GYHWCHFESA-N
MW514.41 g/mol
LogP5.49
Rot. Bonds8

About (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 23905744) has the molecular formula C26H25Cl2N3O4 and a molecular weight of 514.41 g/mol. Its IUPAC name is (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID23905744
Molecular FormulaC26H25Cl2N3O4
Molecular Weight514.41 g/mol
Exact Mass513.12
IUPAC Name(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H25Cl2N3O4/c1-16(2)35-19-7-4-17(5-8-19)24(32)22-23(18-6-9-20(27)21(28)14-18)31(26(34)25(22)33)12-3-11-30-13-10-29-15-30/h4-10,13-16,23,32H,3,11-12H2,1-2H3/b24-22-
InChIKeyQYSAWVNAYLDBQM-GYHWCHFESA-N
XLogP5.49
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 55.49
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

(4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 23848869
(4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98317892
5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 2919025
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1324289
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5346815
5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3364444
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 2881884
(4E,5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98387126
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5346828
(4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98362706
(5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 41019877
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98319965

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 23905744) is (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is QYSAWVNAYLDBQM-GYHWCHFESA-N. The full InChI is InChI=1S/C26H25Cl2N3O4/c1-16(2)35-19-7-4-17(5-8-19)24(32)22-23(18-6-9-20(27)21(28)14-18)31(26(34)25(22)33)12-3-11-30-13-10-29-15-30/h4-10,13-16,23,32H,3,11-12H2,1-2H3/b24-22-.
What are the key properties of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 514.41 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 23905744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).