ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C29H26ClNO7 — CID 108697619

IUPACethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)c(OCC)c3)C2c2ccc(OC)cc2)c1
InChIInChI=1S/C29H26ClNO7/c1-4-37-23-16-18(11-14-22(23)30)26(32)24-25(17-9-12-21(36-3)13-10-17)31(28(34)27(24)33)20-8-6-7-19(15-20)29(35)38-5-2/h6-16,25,32H,4-5H2,1-3H3/b26-24+
InChIKeyYZMBISKMKCJIEK-SHHOIMCASA-N
MW535.98 g/mol
LogP5.55
Rot. Bonds8

About ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108697619) has the molecular formula C29H26ClNO7 and a molecular weight of 535.98 g/mol. Its IUPAC name is ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108697619
Molecular FormulaC29H26ClNO7
Molecular Weight535.98 g/mol
Exact Mass535.14
IUPAC Nameethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)c(OCC)c3)C2c2ccc(OC)cc2)c1
InChIInChI=1S/C29H26ClNO7/c1-4-37-23-16-18(11-14-22(23)30)26(32)24-25(17-9-12-21(36-3)13-10-17)31(28(34)27(24)33)20-8-6-7-19(15-20)29(35)38-5-2/h6-16,25,32H,4-5H2,1-3H3/b26-24+
InChIKeyYZMBISKMKCJIEK-SHHOIMCASA-N
XLogP5.55
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.98
LogP ≤ 55.55
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'}

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Related Compounds

ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699315
ethyl 3-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669421
ethyl 3-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669417
ethyl 3-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697617
methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665689
ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697639
(4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670771
N-[3-[(3E)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666075
(4Z)-5-(4-bromophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108687353
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575896
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678852
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612218

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108697619) is ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)c(OCC)c3)C2c2ccc(OC)cc2)c1.
What is the InChIKey of ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is YZMBISKMKCJIEK-SHHOIMCASA-N. The full InChI is InChI=1S/C29H26ClNO7/c1-4-37-23-16-18(11-14-22(23)30)26(32)24-25(17-9-12-21(36-3)13-10-17)31(28(34)27(24)33)20-8-6-7-19(15-20)29(35)38-5-2/h6-16,25,32H,4-5H2,1-3H3/b26-24+.
What are the key properties of ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 535.98 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108697619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).