[4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate

C25H27NO6 — CID 108663552

IUPAC[4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCC)C2c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C25H27NO6/c1-4-14-26-22(17-6-12-20(13-7-17)32-16(3)27)21(24(29)25(26)30)23(28)18-8-10-19(11-9-18)31-15-5-2/h6-13,22,28H,4-5,14-15H2,1-3H3/b23-21-
InChIKeyFEGAVDPFSTZYQU-LNVKXUELSA-N
MW437.49 g/mol
LogP4.23
Rot. Bonds8

About [4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate (PubChem CID 108663552) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is [4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
PubChem CID108663552
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name[4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCC)C2c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C25H27NO6/c1-4-14-26-22(17-6-12-20(13-7-17)32-16(3)27)21(24(29)25(26)30)23(28)18-8-10-19(11-9-18)31-15-5-2/h6-13,22,28H,4-5,14-15H2,1-3H3/b23-21-
InChIKeyFEGAVDPFSTZYQU-LNVKXUELSA-N
XLogP4.23
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.23
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

(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108643416
[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611162
[4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663540
(4Z)-5-(4-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108636257
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635752
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641662
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636018
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612086
[4-[(3Z)-1-butyl-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663458
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612765
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 27305751
(4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108636266

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate (CID 108663552) is [4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCC)C2c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The InChIKey is FEGAVDPFSTZYQU-LNVKXUELSA-N. The full InChI is InChI=1S/C25H27NO6/c1-4-14-26-22(17-6-12-20(13-7-17)32-16(3)27)21(24(29)25(26)30)23(28)18-8-10-19(11-9-18)31-15-5-2/h6-13,22,28H,4-5,14-15H2,1-3H3/b23-21-.
What are the key properties of [4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate has a molecular weight of 437.49 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108663552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).