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

C22H21NO6 — CID 108663338

IUPAC[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H21NO6/c1-14(24)29-17-10-8-15(9-11-17)19-18(20(25)16-6-4-3-5-7-16)21(26)22(27)23(19)12-13-28-2/h3-11,19,25H,12-13H2,1-2H3/b20-18-
InChIKeyZNVHYPHAJBCXAF-ZZEZOPTASA-N
MW395.41 g/mol
LogP2.68
Rot. Bonds6

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

[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108663338) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108663338
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H21NO6/c1-14(24)29-17-10-8-15(9-11-17)19-18(20(25)16-6-4-3-5-7-16)21(26)22(27)23(19)12-13-28-2/h3-11,19,25H,12-13H2,1-2H3/b20-18-
InChIKeyZNVHYPHAJBCXAF-ZZEZOPTASA-N
XLogP2.68
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663375
[4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611066
(4E,5R)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98366912
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7065493
4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3147523
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 7232781
[4-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663347
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 6238829
methyl 4-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 74836489
[3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663626
[4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663552
(4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98325483

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108663338) is [4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is COCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is ZNVHYPHAJBCXAF-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H21NO6/c1-14(24)29-17-10-8-15(9-11-17)19-18(20(25)16-6-4-3-5-7-16)21(26)22(27)23(19)12-13-28-2/h3-11,19,25H,12-13H2,1-2H3/b20-18-.
What are the key properties of [4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 395.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108663338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).