ethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate

C29H20Cl3FN2O6 — CID 154071902

IUPACethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1cccc(C(O)=C2C(=O)C(=O)N(c3cccc(Cl)c3F)C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C29H20Cl3FN2O6/c1-2-41-23(37)12-11-22(36)34-17-6-3-5-16(13-17)27(38)24-26(15-9-10-18(30)20(32)14-15)35(29(40)28(24)39)21-8-4-7-19(31)25(21)33/h3-14,26,38H,2H2,1H3,(H,34,36)/b12-11+,27-24?
InChIKeyJIEKBFOWNZKOTH-MKZWXWGASA-N
MW617.84 g/mol
LogP6.47
Rot. Bonds7

About ethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate

ethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate (PubChem CID 154071902) has the molecular formula C29H20Cl3FN2O6 and a molecular weight of 617.84 g/mol. Its IUPAC name is ethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate
PubChem CID154071902
Molecular FormulaC29H20Cl3FN2O6
Molecular Weight617.84 g/mol
Exact Mass616.04
IUPAC Nameethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1cccc(C(O)=C2C(=O)C(=O)N(c3cccc(Cl)c3F)C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C29H20Cl3FN2O6/c1-2-41-23(37)12-11-22(36)34-17-6-3-5-16(13-17)27(38)24-26(15-9-10-18(30)20(32)14-15)35(29(40)28(24)39)21-8-4-7-19(31)25(21)33/h3-14,26,38H,2H2,1H3,(H,34,36)/b12-11+,27-24?
InChIKeyJIEKBFOWNZKOTH-MKZWXWGASA-N
XLogP6.47
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.84
LogP ≤ 56.47
H-Bond Donors ≤ 52
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'}

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Related Compounds

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 108679992
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108642306
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108642247
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584675
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577707
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582475
(4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108679196
(4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108680026
(5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1322979
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 108679962
(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680157
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680180

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate (CID 154071902) is ethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)Nc1cccc(C(O)=C2C(=O)C(=O)N(c3cccc(Cl)c3F)C2c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of ethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate?
The InChIKey is JIEKBFOWNZKOTH-MKZWXWGASA-N. The full InChI is InChI=1S/C29H20Cl3FN2O6/c1-2-41-23(37)12-11-22(36)34-17-6-3-5-16(13-17)27(38)24-26(15-9-10-18(30)20(32)14-15)35(29(40)28(24)39)21-8-4-7-19(31)25(21)33/h3-14,26,38H,2H2,1H3,(H,34,36)/b12-11+,27-24?.
What are the key properties of ethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate?
ethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate has a molecular weight of 617.84 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 154071902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).