[3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C31H31NO6 — CID 108688357

IUPAC[3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2cccc(OC(C)=O)c2)cc1C
InChIInChI=1S/C31H31NO6/c1-6-14-37-26-13-11-23(15-20(26)4)29(34)27-28(22-8-7-9-25(17-22)38-21(5)33)32(31(36)30(27)35)24-12-10-18(2)19(3)16-24/h7-13,15-17,28,34H,6,14H2,1-5H3/b29-27+
InChIKeyKGDZUAAAKRWWFA-ORIPQNMZSA-N
MW513.59 g/mol
LogP5.95
Rot. Bonds7

About [3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108688357) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is [3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108688357
Molecular FormulaC31H31NO6
Molecular Weight513.59 g/mol
Exact Mass513.22
IUPAC Name[3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2cccc(OC(C)=O)c2)cc1C
InChIInChI=1S/C31H31NO6/c1-6-14-37-26-13-11-23(15-20(26)4)29(34)27-28(22-8-7-9-25(17-22)38-21(5)33)32(31(36)30(27)35)24-12-10-18(2)19(3)16-24/h7-13,15-17,28,34H,6,14H2,1-5H3/b29-27+
InChIKeyKGDZUAAAKRWWFA-ORIPQNMZSA-N
XLogP5.95
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688297
[4-[(3E)-1-(3,4-dimethylphenyl)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687832
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721441
[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696805
(4E)-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601151
(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721267
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577500
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638594
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711757
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597699
[3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688318
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667179

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108688357) is [3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2cccc(OC(C)=O)c2)cc1C.
What is the InChIKey of [3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is KGDZUAAAKRWWFA-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H31NO6/c1-6-14-37-26-13-11-23(15-20(26)4)29(34)27-28(22-8-7-9-25(17-22)38-21(5)33)32(31(36)30(27)35)24-12-10-18(2)19(3)16-24/h7-13,15-17,28,34H,6,14H2,1-5H3/b29-27+.
What are the key properties of [3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 513.59 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108688357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).