(4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C30H31NO4 — CID 108683708

IUPAC(4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccc(CC)cc2)cc1
InChIInChI=1S/C30H31NO4/c1-5-20-7-11-22(12-8-20)27-26(28(32)23-13-9-21(6-2)10-14-23)29(33)30(34)31(27)24-15-17-25(18-16-24)35-19(3)4/h7-19,27,32H,5-6H2,1-4H3/b28-26+
InChIKeyJILJQTUGVCTDBJ-BYCLXTJYSA-N
MW469.58 g/mol
LogP6.22
Rot. Bonds7

About (4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108683708) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is (4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108683708
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name(4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccc(CC)cc2)cc1
InChIInChI=1S/C30H31NO4/c1-5-20-7-11-22(12-8-20)27-26(28(32)23-13-9-21(6-2)10-14-23)29(33)30(34)31(27)24-15-17-25(18-16-24)35-19(3)4/h7-19,27,32H,5-6H2,1-4H3/b28-26+
InChIKeyJILJQTUGVCTDBJ-BYCLXTJYSA-N
XLogP6.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586051
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108720352
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683700
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720641
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108683046
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683716
[3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688166
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586075
ethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669328
(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720206
(4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582134
(4Z)-5-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718296

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108683708) is (4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccc(CC)cc2)cc1.
What is the InChIKey of (4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is JILJQTUGVCTDBJ-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-5-20-7-11-22(12-8-20)27-26(28(32)23-13-9-21(6-2)10-14-23)29(33)30(34)31(27)24-15-17-25(18-16-24)35-19(3)4/h7-19,27,32H,5-6H2,1-4H3/b28-26+.
What are the key properties of (4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 469.58 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108683708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).