[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C28H21ClN2O7 — CID 108687876

IUPAC[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(OC(C)=O)cc2)cc1Cl
InChIInChI=1S/C28H21ClN2O7/c1-15(32)38-19-10-6-17(7-11-19)25-24(26(33)20-12-21(29)23(37-3)13-22(20)36-2)27(34)28(35)31(25)18-8-4-16(14-30)5-9-18/h4-13,25,33H,1-3H3/b26-24+
InChIKeyKZDLZPRNXNCJJL-SHHOIMCASA-N
MW532.94 g/mol
LogP4.78
Rot. Bonds6

About [4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108687876) has the molecular formula C28H21ClN2O7 and a molecular weight of 532.94 g/mol. Its IUPAC name is [4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108687876
Molecular FormulaC28H21ClN2O7
Molecular Weight532.94 g/mol
Exact Mass532.10
IUPAC Name[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(OC(C)=O)cc2)cc1Cl
InChIInChI=1S/C28H21ClN2O7/c1-15(32)38-19-10-6-17(7-11-19)25-24(26(33)20-12-21(29)23(37-3)13-22(20)36-2)27(34)28(35)31(25)18-8-4-16(14-30)5-9-18/h4-13,25,33H,1-3H3/b26-24+
InChIKeyKZDLZPRNXNCJJL-SHHOIMCASA-N
XLogP4.78
TPSA126.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.94
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
CID 108639456
[4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687852
[4-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687859
4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579555
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678857
(4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670776
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108697107
4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
CID 108639433
4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108576329
[3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687963
4-[(3E)-2-(4-tert-butylphenyl)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670840
[4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687820

Frequently Asked Questions

What is the IUPAC name of [4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108687876) is [4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(OC(C)=O)cc2)cc1Cl.
What is the InChIKey of [4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is KZDLZPRNXNCJJL-SHHOIMCASA-N. The full InChI is InChI=1S/C28H21ClN2O7/c1-15(32)38-19-10-6-17(7-11-19)25-24(26(33)20-12-21(29)23(37-3)13-22(20)36-2)27(34)28(35)31(25)18-8-4-16(14-30)5-9-18/h4-13,25,33H,1-3H3/b26-24+.
What are the key properties of [4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 532.94 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108687876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).