[3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C29H27NO5 — CID 108688318

IUPAC[3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2c2ccc(C)c(C)c2)c1
InChIInChI=1S/C29H27NO5/c1-16-9-10-18(3)24(13-16)27(32)25-26(21-7-6-8-23(15-21)35-20(5)31)30(29(34)28(25)33)22-12-11-17(2)19(4)14-22/h6-15,26,32H,1-5H3/b27-25+
InChIKeyAEIVIASKOGWRIR-IMVLJIQESA-N
MW469.54 g/mol
LogP5.47
Rot. Bonds4

About [3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108688318) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is [3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108688318
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Name[3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2c2ccc(C)c(C)c2)c1
InChIInChI=1S/C29H27NO5/c1-16-9-10-18(3)24(13-16)27(32)25-26(21-7-6-8-23(15-21)35-20(5)31)30(29(34)28(25)33)22-12-11-17(2)19(4)14-22/h6-15,26,32H,1-5H3/b27-25+
InChIKeyAEIVIASKOGWRIR-IMVLJIQESA-N
XLogP5.47
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671479
[3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688297
[3-[(3E)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688315
[3-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688294
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671470
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108596037
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576995
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675740
methyl 3-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108666622
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688069
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577343
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688035

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108688318) is [3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CC(=O)Oc1cccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2c2ccc(C)c(C)c2)c1.
What is the InChIKey of [3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is AEIVIASKOGWRIR-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27NO5/c1-16-9-10-18(3)24(13-16)27(32)25-26(21-7-6-8-23(15-21)35-20(5)31)30(29(34)28(25)33)22-12-11-17(2)19(4)14-22/h6-15,26,32H,1-5H3/b27-25+.
What are the key properties of [3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 469.54 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108688318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).