ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate

C20H24INO4 — CID 175448664

IUPACethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC(=Cc2cccc(I)c2)C1=O
InChIInChI=1S/C20H24INO4/c1-2-26-19(24)10-5-3-4-6-11-22-18(23)14-16(20(22)25)12-15-8-7-9-17(21)13-15/h7-9,12-13H,2-6,10-11,14H2,1H3
InChIKeyMWSRCMHMAYXTAE-UHFFFAOYSA-N
MW469.32 g/mol
LogP3.95
Rot. Bonds9

About ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate

ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate (PubChem CID 175448664) has the molecular formula C20H24INO4 and a molecular weight of 469.32 g/mol. Its IUPAC name is ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate
PubChem CID175448664
Molecular FormulaC20H24INO4
Molecular Weight469.32 g/mol
Exact Mass469.08
IUPAC Nameethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC(=Cc2cccc(I)c2)C1=O
InChIInChI=1S/C20H24INO4/c1-2-26-19(24)10-5-3-4-6-11-22-18(23)14-16(20(22)25)12-15-8-7-9-17(21)13-15/h7-9,12-13H,2-6,10-11,14H2,1H3
InChIKeyMWSRCMHMAYXTAE-UHFFFAOYSA-N
XLogP3.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate
CID 169092059
ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate
CID 169092122
ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate
CID 110458185
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196199
ethyl 4-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182347
ethyl 4-[(5E)-5-[(3-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199323
ethyl 5-(3-iodophenyl)-5-oxopentanoate
CID 24727494
N-hydroxy-7-[(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanamide
CID 169092062
3-benzylidene-1-ethylpyrrolidine-2,5-dione
CID 75089434
ethyl 4-(2,4-dioxoquinolin-1-yl)butanoate
CID 139237459
ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182375

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate (CID 175448664) is ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)CC(=Cc2cccc(I)c2)C1=O.
What is the InChIKey of ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate?
The InChIKey is MWSRCMHMAYXTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24INO4/c1-2-26-19(24)10-5-3-4-6-11-22-18(23)14-16(20(22)25)12-15-8-7-9-17(21)13-15/h7-9,12-13H,2-6,10-11,14H2,1H3.
What are the key properties of ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate?
ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate has a molecular weight of 469.32 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 175448664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).