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

C29H27NO6 — CID 108688041

IUPAC[3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2cccc(OC(C)=O)c2)c1
InChIInChI=1S/C29H27NO6/c1-5-35-23-10-7-9-21(16-23)27(32)25-26(20-8-6-11-24(15-20)36-19(4)31)30(29(34)28(25)33)22-13-17(2)12-18(3)14-22/h6-16,26,32H,5H2,1-4H3/b27-25+
InChIKeyGBEQSFCXHFCBDU-IMVLJIQESA-N
MW485.54 g/mol
LogP5.25
Rot. Bonds6

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

[3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108688041) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is [3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108688041
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Name[3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2cccc(OC(C)=O)c2)c1
InChIInChI=1S/C29H27NO6/c1-5-35-23-10-7-9-21(16-23)27(32)25-26(20-8-6-11-24(15-20)36-19(4)31)30(29(34)28(25)33)22-13-17(2)12-18(3)14-22/h6-16,26,32H,5H2,1-4H3/b27-25+
InChIKeyGBEQSFCXHFCBDU-IMVLJIQESA-N
XLogP5.25
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.25
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

(4E)-1-(3,5-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577153
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688069
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688078
[3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688072
[3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688032
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108577762
(4E)-1-(3,5-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578766
(4E)-1-(3,4-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671463
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671202
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108676246
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108596216
[4-[(3Z)-1-(4-cyanophenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687867

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108688041) is [3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2cccc(OC(C)=O)c2)c1.
What is the InChIKey of [3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is GBEQSFCXHFCBDU-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27NO6/c1-5-35-23-10-7-9-21(16-23)27(32)25-26(20-8-6-11-24(15-20)36-19(4)31)30(29(34)28(25)33)22-13-17(2)12-18(3)14-22/h6-16,26,32H,5H2,1-4H3/b27-25+.
What are the key properties of [3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 485.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108688041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).