[4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C27H20N2O6 — CID 108687852

IUPAC[4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C27H20N2O6/c1-16(30)35-20-13-9-18(10-14-20)24-23(25(31)21-5-3-4-6-22(21)34-2)26(32)27(33)29(24)19-11-7-17(15-28)8-12-19/h3-14,24,31H,1-2H3/b25-23-
InChIKeyWVURYEMPWGAPHJ-BZZOAKBMSA-N
MW468.47 g/mol
LogP4.12
Rot. Bonds5

About [4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108687852) has the molecular formula C27H20N2O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is [4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108687852
Molecular FormulaC27H20N2O6
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC Name[4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C27H20N2O6/c1-16(30)35-20-13-9-18(10-14-20)24-23(25(31)21-5-3-4-6-22(21)34-2)26(32)27(33)29(24)19-11-7-17(15-28)8-12-19/h3-14,24,31H,1-2H3/b25-23-
InChIKeyWVURYEMPWGAPHJ-BZZOAKBMSA-N
XLogP4.12
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.12
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-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687859
[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687876
4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108602962
4-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108576351
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
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108594972
[4-[(3Z)-1-(4-cyanophenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687867
4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
CID 108639456
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665896
4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108583062
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616766

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108687852) is [4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is COc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is WVURYEMPWGAPHJ-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H20N2O6/c1-16(30)35-20-13-9-18(10-14-20)24-23(25(31)21-5-3-4-6-22(21)34-2)26(32)27(33)29(24)19-11-7-17(15-28)8-12-19/h3-14,24,31H,1-2H3/b25-23-.
What are the key properties of [4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 468.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108687852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).