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

C25H20ClNO5 — CID 108613227

IUPAC(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3ccc(Cl)c(OC)c3)C(=O)C(=O)N2c2ccccc2)c1
InChIInChI=1S/C25H20ClNO5/c1-31-18-10-6-7-15(13-18)22-21(23(28)16-11-12-19(26)20(14-16)32-2)24(29)25(30)27(22)17-8-4-3-5-9-17/h3-14,22,28H,1-2H3/b23-21-
InChIKeyCIWZSPAWXLMBIU-LNVKXUELSA-N
MW449.89 g/mol
LogP4.98
Rot. Bonds5

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

(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108613227) has the molecular formula C25H20ClNO5 and a molecular weight of 449.89 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108613227
Molecular FormulaC25H20ClNO5
Molecular Weight449.89 g/mol
Exact Mass449.10
IUPAC Name(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3ccc(Cl)c(OC)c3)C(=O)C(=O)N2c2ccccc2)c1
InChIInChI=1S/C25H20ClNO5/c1-31-18-10-6-7-15(13-18)22-21(23(28)16-11-12-19(26)20(14-16)32-2)24(29)25(30)27(22)17-8-4-3-5-9-17/h3-14,22,28H,1-2H3/b23-21-
InChIKeyCIWZSPAWXLMBIU-LNVKXUELSA-N
XLogP4.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.98
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

(4Z)-1-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666249
N-[4-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666768
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108676063
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596112
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605122
[3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688032
[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687972
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618586
ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699315
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606514
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576991
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108613233

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione (CID 108613227) is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc(Cl)c(OC)c3)C(=O)C(=O)N2c2ccccc2)c1.
What is the InChIKey of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is CIWZSPAWXLMBIU-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20ClNO5/c1-31-18-10-6-7-15(13-18)22-21(23(28)16-11-12-19(26)20(14-16)32-2)24(29)25(30)27(22)17-8-4-3-5-9-17/h3-14,22,28H,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 449.89 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108613227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).