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

C29H26ClNO7 — CID 108685186

IUPACethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)cc3OC)C2c2ccccc2C)c1
InChIInChI=1S/C29H26ClNO7/c1-5-38-29(35)17-10-8-11-18(13-17)31-25(19-12-7-6-9-16(19)2)24(27(33)28(31)34)26(32)20-14-21(30)23(37-4)15-22(20)36-3/h6-15,25,32H,5H2,1-4H3/b26-24+
InChIKeyDACZMOUUYPENPJ-SHHOIMCASA-N
MW535.98 g/mol
LogP5.47
Rot. Bonds7

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

ethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108685186) has the molecular formula C29H26ClNO7 and a molecular weight of 535.98 g/mol. Its IUPAC name is ethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108685186
Molecular FormulaC29H26ClNO7
Molecular Weight535.98 g/mol
Exact Mass535.14
IUPAC Nameethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)cc3OC)C2c2ccccc2C)c1
InChIInChI=1S/C29H26ClNO7/c1-5-38-29(35)17-10-8-11-18(13-17)31-25(19-12-7-6-9-16(19)2)24(27(33)28(31)34)26(32)20-14-21(30)23(37-4)15-22(20)36-3/h6-15,25,32H,5H2,1-4H3/b26-24+
InChIKeyDACZMOUUYPENPJ-SHHOIMCASA-N
XLogP5.47
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.98
LogP ≤ 55.47
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-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685228
propyl 3-[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678168
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108685272
propyl 3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714003
methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108685012
ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685160
ethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699296
propan-2-yl 3-[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678081
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-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108670249
ethyl 3-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669417
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606214

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108685186) is ethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)cc3OC)C2c2ccccc2C)c1.
What is the InChIKey of ethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is DACZMOUUYPENPJ-SHHOIMCASA-N. The full InChI is InChI=1S/C29H26ClNO7/c1-5-38-29(35)17-10-8-11-18(13-17)31-25(19-12-7-6-9-16(19)2)24(27(33)28(31)34)26(32)20-14-21(30)23(37-4)15-22(20)36-3/h6-15,25,32H,5H2,1-4H3/b26-24+.
What are the key properties of ethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 535.98 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108685186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).