[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C28H25NO7 — CID 108687471

IUPAC[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3OC)C2c2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C28H25NO7/c1-16-8-13-23(35-4)22(14-16)26(31)24-25(18-9-11-20(12-10-18)36-17(2)30)29(28(33)27(24)32)19-6-5-7-21(15-19)34-3/h5-15,25,31H,1-4H3/b26-24+
InChIKeyGMZAKZPSVMVVCN-SHHOIMCASA-N
MW487.51 g/mol
LogP4.56
Rot. Bonds6

About [4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108687471) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is [4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108687471
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Name[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3OC)C2c2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C28H25NO7/c1-16-8-13-23(35-4)22(14-16)26(31)24-25(18-9-11-20(12-10-18)36-17(2)30)29(28(33)27(24)32)19-6-5-7-21(15-19)34-3/h5-15,25,31H,1-4H3/b26-24+
InChIKeyGMZAKZPSVMVVCN-SHHOIMCASA-N
XLogP4.56
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.56
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'}

Analyze [4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-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

[4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687499
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583602
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575426
[4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687450
[3-[(3E)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687967
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670683
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108575657
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670696
[3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687963
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583689
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720120
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583591

Frequently Asked Questions

What is the IUPAC name of [4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108687471) is [4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3OC)C2c2ccc(OC(C)=O)cc2)c1.
What is the InChIKey of [4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is GMZAKZPSVMVVCN-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25NO7/c1-16-8-13-23(35-4)22(14-16)26(31)24-25(18-9-11-20(12-10-18)36-17(2)30)29(28(33)27(24)32)19-6-5-7-21(15-19)34-3/h5-15,25,31H,1-4H3/b26-24+.
What are the key properties of [4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 487.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108687471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).