(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione

C26H22ClNO5 — CID 108596790

IUPAC(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
SMILESCC(C)Oc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C26H22ClNO5/c1-15(2)33-19-10-6-7-17(13-19)24(30)22-23(16-11-12-21(29)20(27)14-16)28(26(32)25(22)31)18-8-4-3-5-9-18/h3-15,23,29-30H,1-2H3/b24-22-
InChIKeyZDWGDSDIEOCBAP-GYHWCHFESA-N
MW463.92 g/mol
LogP5.46
Rot. Bonds5

About (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione

(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione (PubChem CID 108596790) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
PubChem CID108596790
Molecular FormulaC26H22ClNO5
Molecular Weight463.92 g/mol
Exact Mass463.12
IUPAC Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
SMILESCC(C)Oc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C26H22ClNO5/c1-15(2)33-19-10-6-7-17(13-19)24(30)22-23(16-11-12-21(29)20(27)14-16)28(26(32)25(22)31)18-8-4-3-5-9-18/h3-15,23,29-30H,1-2H3/b24-22-
InChIKeyZDWGDSDIEOCBAP-GYHWCHFESA-N
XLogP5.46
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.46
H-Bond Donors ≤ 52
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

(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596783
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676415
(4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108582646
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679712
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596832
(4Z)-1-(4-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678504
(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582213
(4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108679196
(4Z)-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108678850
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683700
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108676593
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666434

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione (CID 108596790) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione is CC(C)Oc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2ccc(O)c(Cl)c2)c1.
What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione?
The InChIKey is ZDWGDSDIEOCBAP-GYHWCHFESA-N. The full InChI is InChI=1S/C26H22ClNO5/c1-15(2)33-19-10-6-7-17(13-19)24(30)22-23(16-11-12-21(29)20(27)14-16)28(26(32)25(22)31)18-8-4-3-5-9-18/h3-15,23,29-30H,1-2H3/b24-22-.
What are the key properties of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione?
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione has a molecular weight of 463.92 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108596790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).