[4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C31H31NO6 — CID 108687626

IUPAC[4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)C)c3)C2c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C31H31NO6/c1-6-20-7-12-23(13-8-20)32-28(21-9-14-24(15-10-21)38-19(4)33)27(30(35)31(32)36)29(34)22-11-16-26(37-5)25(17-22)18(2)3/h7-18,28,34H,6H2,1-5H3/b29-27-
InChIKeyVGNQJRSYOIVWAZ-OHYPFYFLSA-N
MW513.59 g/mol
LogP5.93
Rot. Bonds7

About [4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108687626) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is [4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108687626
Molecular FormulaC31H31NO6
Molecular Weight513.59 g/mol
Exact Mass513.22
IUPAC Name[4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)C)c3)C2c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C31H31NO6/c1-6-20-7-12-23(13-8-20)32-28(21-9-14-24(15-10-21)38-19(4)33)27(30(35)31(32)36)29(34)22-11-16-26(37-5)25(17-22)18(2)3/h7-18,28,34H,6H2,1-5H3/b29-27-
InChIKeyVGNQJRSYOIVWAZ-OHYPFYFLSA-N
XLogP5.93
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.93
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'}

Analyze [4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108682941
(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108703750
2-[4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid
CID 108598962
N-[4-[(3Z)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665845
[4-[(3E)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687698
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683716
[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687759
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622404
methyl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683368
(4E)-1-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632685
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108649187
[3-[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688124

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108687626) is [4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)C)c3)C2c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is VGNQJRSYOIVWAZ-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H31NO6/c1-6-20-7-12-23(13-8-20)32-28(21-9-14-24(15-10-21)38-19(4)33)27(30(35)31(32)36)29(34)22-11-16-26(37-5)25(17-22)18(2)3/h7-18,28,34H,6H2,1-5H3/b29-27-.
What are the key properties of [4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 513.59 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108687626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).