[4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C28H24ClNO6 — CID 108687820

IUPAC[4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C28H24ClNO6/c1-15-5-8-19(13-16(15)2)30-25(18-6-9-20(10-7-18)36-17(3)31)24(27(33)28(30)34)26(32)22-14-21(35-4)11-12-23(22)29/h5-14,25,32H,1-4H3/b26-24+
InChIKeyNEXRZOYIERBCOP-SHHOIMCASA-N
MW505.95 g/mol
LogP5.52
Rot. Bonds5

About [4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108687820) has the molecular formula C28H24ClNO6 and a molecular weight of 505.95 g/mol. Its IUPAC name is [4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108687820
Molecular FormulaC28H24ClNO6
Molecular Weight505.95 g/mol
Exact Mass505.13
IUPAC Name[4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C28H24ClNO6/c1-15-5-8-19(13-16(15)2)30-25(18-6-9-20(10-7-18)36-17(3)31)24(27(33)28(30)34)26(32)22-14-21(35-4)11-12-23(22)29/h5-14,25,32H,1-4H3/b26-24+
InChIKeyNEXRZOYIERBCOP-SHHOIMCASA-N
XLogP5.52
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 55.52
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-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687829
[4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687499
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575913
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575976
[3-[(3E)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688315
[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
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575896
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582295
[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687471
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632894
[4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687450
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718772

Frequently Asked Questions

What is the IUPAC name of [4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108687820) is [4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is COc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccc(OC(C)=O)cc2)c1.
What is the InChIKey of [4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is NEXRZOYIERBCOP-SHHOIMCASA-N. The full InChI is InChI=1S/C28H24ClNO6/c1-15-5-8-19(13-16(15)2)30-25(18-6-9-20(10-7-18)36-17(3)31)24(27(33)28(30)34)26(32)22-14-21(35-4)11-12-23(22)29/h5-14,25,32H,1-4H3/b26-24+.
What are the key properties of [4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 505.95 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108687820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).