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

C28H21ClN2O6 — CID 108688393

IUPAC[3-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2cccc(OC(C)=O)c2)ccc1Cl
InChIInChI=1S/C28H21ClN2O6/c1-3-36-23-14-19(9-12-22(23)29)26(33)24-25(18-5-4-6-21(13-18)37-16(2)32)31(28(35)27(24)34)20-10-7-17(15-30)8-11-20/h4-14,25,33H,3H2,1-2H3/b26-24-
InChIKeyAGTHGUKBOPOGER-LCUIJRPUSA-N
MW516.94 g/mol
LogP5.16
Rot. Bonds6

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

[3-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108688393) has the molecular formula C28H21ClN2O6 and a molecular weight of 516.94 g/mol. Its IUPAC name is [3-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108688393
Molecular FormulaC28H21ClN2O6
Molecular Weight516.94 g/mol
Exact Mass516.11
IUPAC Name[3-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2cccc(OC(C)=O)c2)ccc1Cl
InChIInChI=1S/C28H21ClN2O6/c1-3-36-23-14-19(9-12-22(23)29)26(33)24-25(18-5-4-6-21(13-18)37-16(2)32)31(28(35)27(24)34)20-10-7-17(15-30)8-11-20/h4-14,25,33H,3H2,1-2H3/b26-24-
InChIKeyAGTHGUKBOPOGER-LCUIJRPUSA-N
XLogP5.16
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.94
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3Z)-1-(4-cyanophenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687867
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596112
4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108602981
[3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688032
4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108704630
4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108689019
[3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688115
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688041
4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671549
4-[(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671585
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678852
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675916

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108688393) is [3-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2cccc(OC(C)=O)c2)ccc1Cl.
What is the InChIKey of [3-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is AGTHGUKBOPOGER-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H21ClN2O6/c1-3-36-23-14-19(9-12-22(23)29)26(33)24-25(18-5-4-6-21(13-18)37-16(2)32)31(28(35)27(24)34)20-10-7-17(15-30)8-11-20/h4-14,25,33H,3H2,1-2H3/b26-24-.
What are the key properties of [3-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 516.94 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108688393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).