[3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate

C24H24ClNO7 — CID 108663786

IUPAC[3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)c(Cl)cc2OC)C1c1cccc(OC(C)=O)c1
InChIInChI=1S/C24H24ClNO7/c1-5-9-26-21(14-7-6-8-15(10-14)33-13(2)27)20(23(29)24(26)30)22(28)16-11-19(32-4)17(25)12-18(16)31-3/h6-8,10-12,21,28H,5,9H2,1-4H3/b22-20+
InChIKeyNFSIIDQZKYPCFF-LSDHQDQOSA-N
MW473.91 g/mol
LogP4.11
Rot. Bonds7

About [3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate

[3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate (PubChem CID 108663786) has the molecular formula C24H24ClNO7 and a molecular weight of 473.91 g/mol. Its IUPAC name is [3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
PubChem CID108663786
Molecular FormulaC24H24ClNO7
Molecular Weight473.91 g/mol
Exact Mass473.12
IUPAC Name[3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)c(Cl)cc2OC)C1c1cccc(OC(C)=O)c1
InChIInChI=1S/C24H24ClNO7/c1-5-9-26-21(14-7-6-8-15(10-14)33-13(2)27)20(23(29)24(26)30)22(28)16-11-19(32-4)17(25)12-18(16)31-3/h6-8,10-12,21,28H,5,9H2,1-4H3/b22-20+
InChIKeyNFSIIDQZKYPCFF-LSDHQDQOSA-N
XLogP4.11
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 54.11
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108613933
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108636727
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108620169
[3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663772
[3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687963
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644209
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640618
[3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611198
[3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663617
[3-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696790
[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696763
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108617835

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate (CID 108663786) is [3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate is CCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)c(Cl)cc2OC)C1c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The InChIKey is NFSIIDQZKYPCFF-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H24ClNO7/c1-5-9-26-21(14-7-6-8-15(10-14)33-13(2)27)20(23(29)24(26)30)22(28)16-11-19(32-4)17(25)12-18(16)31-3/h6-8,10-12,21,28H,5,9H2,1-4H3/b22-20+.
What are the key properties of [3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
[3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate has a molecular weight of 473.91 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108663786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).