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

C32H35NO7 — CID 108721313

IUPAC(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3OC)C2c2cccc(OC(C)C)c2)c(OCC)c1
InChIInChI=1S/C32H35NO7/c1-6-38-23-15-16-25(27(18-23)39-7-2)30(34)28-29(21-12-10-13-24(17-21)40-20(3)4)33(32(36)31(28)35)19-22-11-8-9-14-26(22)37-5/h8-18,20,29,34H,6-7,19H2,1-5H3/b30-28+
InChIKeyDJQFJLGLKGXUMQ-SJCQXOIGSA-N
MW545.63 g/mol
LogP5.90
Rot. Bonds11

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

(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108721313) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108721313
Molecular FormulaC32H35NO7
Molecular Weight545.63 g/mol
Exact Mass545.24
IUPAC Name(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3OC)C2c2cccc(OC(C)C)c2)c(OCC)c1
InChIInChI=1S/C32H35NO7/c1-6-38-23-15-16-25(27(18-23)39-7-2)30(34)28-29(21-12-10-13-24(17-21)40-20(3)4)33(32(36)31(28)35)19-22-11-8-9-14-26(22)37-5/h8-18,20,29,34H,6-7,19H2,1-5H3/b30-28+
InChIKeyDJQFJLGLKGXUMQ-SJCQXOIGSA-N
XLogP5.90
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693755
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721487
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720255
(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621538
(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721319
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108691710
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671216
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693776
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693728
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108699831
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597939
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108695040

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108721313) is (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3OC)C2c2cccc(OC(C)C)c2)c(OCC)c1.
What is the InChIKey of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is DJQFJLGLKGXUMQ-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H35NO7/c1-6-38-23-15-16-25(27(18-23)39-7-2)30(34)28-29(21-12-10-13-24(17-21)40-20(3)4)33(32(36)31(28)35)19-22-11-8-9-14-26(22)37-5/h8-18,20,29,34H,6-7,19H2,1-5H3/b30-28+.
What are the key properties of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 545.63 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108721313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).