(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione

C25H20ClNO5 — CID 108638429

IUPAC(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2ccccc2)ccc1Cl
InChIInChI=1S/C25H20ClNO5/c1-2-32-20-14-16(12-13-17(20)26)23(29)21-22(15-8-4-3-5-9-15)27(25(31)24(21)30)18-10-6-7-11-19(18)28/h3-14,22,28-29H,2H2,1H3/b23-21-
InChIKeyOBRUKCJSMDKFCL-LNVKXUELSA-N
MW449.89 g/mol
LogP5.07
Rot. Bonds5

About (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 108638429) has the molecular formula C25H20ClNO5 and a molecular weight of 449.89 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID108638429
Molecular FormulaC25H20ClNO5
Molecular Weight449.89 g/mol
Exact Mass449.10
IUPAC Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2ccccc2)ccc1Cl
InChIInChI=1S/C25H20ClNO5/c1-2-32-20-14-16(12-13-17(20)26)23(29)21-22(15-8-4-3-5-9-15)27(25(31)24(21)30)18-10-6-7-11-19(18)28/h3-14,22,28-29H,2H2,1H3/b23-21-
InChIKeyOBRUKCJSMDKFCL-LNVKXUELSA-N
XLogP5.07
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 55.07
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)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108642306
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632771
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622475
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638412
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582475
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630066
(4Z)-5-(4-bromophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108687353
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596112
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601534
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108716161
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108677642
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583170

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione (CID 108638429) is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2ccccc2)ccc1Cl.
What is the InChIKey of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is OBRUKCJSMDKFCL-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20ClNO5/c1-2-32-20-14-16(12-13-17(20)26)23(29)21-22(15-8-4-3-5-9-15)27(25(31)24(21)30)18-10-6-7-11-19(18)28/h3-14,22,28-29H,2H2,1H3/b23-21-.
What are the key properties of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione?
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 449.89 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108638429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).