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

C29H26ClNO7 — CID 108699315

IUPACethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)c(OCC)c3)C2c2cccc(OC)c2)c1
InChIInChI=1S/C29H26ClNO7/c1-4-37-23-16-18(12-13-22(23)30)26(32)24-25(17-8-7-11-21(15-17)36-3)31(28(34)27(24)33)20-10-6-9-19(14-20)29(35)38-5-2/h6-16,25,32H,4-5H2,1-3H3/b26-24+
InChIKeyOPOVYHBVOUUMDO-SHHOIMCASA-N
MW535.98 g/mol
LogP5.55
Rot. Bonds8

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

ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108699315) 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-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108699315
Molecular FormulaC29H26ClNO7
Molecular Weight535.98 g/mol
Exact Mass535.14
IUPAC Nameethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)c(OCC)c3)C2c2cccc(OC)c2)c1
InChIInChI=1S/C29H26ClNO7/c1-4-37-23-16-18(12-13-22(23)30)26(32)24-25(17-8-7-11-21(15-17)36-3)31(28(34)27(24)33)20-10-6-9-19(14-20)29(35)38-5-2/h6-16,25,32H,4-5H2,1-3H3/b26-24+
InChIKeyOPOVYHBVOUUMDO-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-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697619
ethyl 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699333
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596112
ethyl 3-[(3E)-3-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699376
ethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699296
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108676063
ethyl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699236
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108613227
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577853
ethyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682052
ethyl 3-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682042
ethyl 3-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669417

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108699315) is ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)c(OCC)c3)C2c2cccc(OC)c2)c1.
What is the InChIKey of ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is OPOVYHBVOUUMDO-SHHOIMCASA-N. The full InChI is InChI=1S/C29H26ClNO7/c1-4-37-23-16-18(12-13-22(23)30)26(32)24-25(17-8-7-11-21(15-17)36-3)31(28(34)27(24)33)20-10-6-9-19(14-20)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-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(3-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-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108699315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).