(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione

C27H24ClNO5 — CID 108638777

IUPAC(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccccc2)c(OC)cc1Cl
InChIInChI=1S/C27H24ClNO5/c1-15-9-8-12-20(16(15)2)29-24(17-10-6-5-7-11-17)23(26(31)27(29)32)25(30)18-13-22(34-4)19(28)14-21(18)33-3/h5-14,24,30H,1-4H3/b25-23+
InChIKeyRKFXVSICRWWHFG-WJTDDFOZSA-N
MW477.94 g/mol
LogP5.60
Rot. Bonds5

About (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 108638777) has the molecular formula C27H24ClNO5 and a molecular weight of 477.94 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID108638777
Molecular FormulaC27H24ClNO5
Molecular Weight477.94 g/mol
Exact Mass477.13
IUPAC Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccccc2)c(OC)cc1Cl
InChIInChI=1S/C27H24ClNO5/c1-15-9-8-12-20(16(15)2)29-24(17-10-6-5-7-11-17)23(26(31)27(29)32)25(30)18-13-22(34-4)19(28)14-21(18)33-3/h5-14,24,30H,1-4H3/b25-23+
InChIKeyRKFXVSICRWWHFG-WJTDDFOZSA-N
XLogP5.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.94
LogP ≤ 55.60
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

(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638836
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108596290
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576064
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701025
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579272
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577688
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616617
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616703
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633036
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582484
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638003
(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638795

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione (CID 108638777) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccccc2)c(OC)cc1Cl.
What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is RKFXVSICRWWHFG-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24ClNO5/c1-15-9-8-12-20(16(15)2)29-24(17-10-6-5-7-11-17)23(26(31)27(29)32)25(30)18-13-22(34-4)19(28)14-21(18)33-3/h5-14,24,30H,1-4H3/b25-23+.
What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 477.94 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108638777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).