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

C28H25NO5 — CID 108688069

IUPAC[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)cc(C)c2)c1
InChIInChI=1S/C28H25NO5/c1-16-8-10-20(11-9-16)26(31)24-25(21-6-5-7-23(15-21)34-19(4)30)29(28(33)27(24)32)22-13-17(2)12-18(3)14-22/h5-15,25,31H,1-4H3/b26-24+
InChIKeyPXUVNFYNFVDPOS-SHHOIMCASA-N
MW455.51 g/mol
LogP5.16
Rot. Bonds4

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

[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108688069) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108688069
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)cc(C)c2)c1
InChIInChI=1S/C28H25NO5/c1-16-8-10-20(11-9-16)26(31)24-25(21-6-5-7-23(15-21)34-19(4)30)29(28(33)27(24)32)22-13-17(2)12-18(3)14-22/h5-15,25,31H,1-4H3/b26-24+
InChIKeyPXUVNFYNFVDPOS-SHHOIMCASA-N
XLogP5.16
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.16
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

[3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688072
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688078
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688041
[3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688032
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688035
[3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688297
[3-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687983
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671325
[3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688318
[3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688166
ethyl 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699252
[4-[(3Z)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687570

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108688069) is [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CC(=O)Oc1cccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)cc(C)c2)c1.
What is the InChIKey of [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is PXUVNFYNFVDPOS-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25NO5/c1-16-8-10-20(11-9-16)26(31)24-25(21-6-5-7-23(15-21)34-19(4)30)29(28(33)27(24)32)22-13-17(2)12-18(3)14-22/h5-15,25,31H,1-4H3/b26-24+.
What are the key properties of [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 455.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108688069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).