(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione

C30H31NO7 — CID 108704121

IUPAC(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3ccc(OC)cc3OC)C(=O)C(=O)N2c2cccc(C)c2C)ccc1OC
InChIInChI=1S/C30H31NO7/c1-7-38-25-15-19(11-14-23(25)36-5)27-26(28(32)21-13-12-20(35-4)16-24(21)37-6)29(33)30(34)31(27)22-10-8-9-17(2)18(22)3/h8-16,27,32H,7H2,1-6H3/b28-26+
InChIKeyQJVJWZXMJFFUSC-BYCLXTJYSA-N
MW517.58 g/mol
LogP5.35
Rot. Bonds8

About (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108704121) has the molecular formula C30H31NO7 and a molecular weight of 517.58 g/mol. Its IUPAC name is (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108704121
Molecular FormulaC30H31NO7
Molecular Weight517.58 g/mol
Exact Mass517.21
IUPAC Name(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3ccc(OC)cc3OC)C(=O)C(=O)N2c2cccc(C)c2C)ccc1OC
InChIInChI=1S/C30H31NO7/c1-7-38-25-15-19(11-14-23(25)36-5)27-26(28(32)21-13-12-20(35-4)16-24(21)37-6)29(33)30(34)31(27)22-10-8-9-17(2)18(22)3/h8-16,27,32H,7H2,1-6H3/b28-26+
InChIKeyQJVJWZXMJFFUSC-BYCLXTJYSA-N
XLogP5.35
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.35
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-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577688
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582484
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704557
(4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108715903
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576064
(4E)-1-(2,3-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576069
(4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701117
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703880
(4E)-1-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108701019
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651230
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108595059
(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108704569

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108704121) is (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(OC)cc3OC)C(=O)C(=O)N2c2cccc(C)c2C)ccc1OC.
What is the InChIKey of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is QJVJWZXMJFFUSC-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31NO7/c1-7-38-25-15-19(11-14-23(25)36-5)27-26(28(32)21-13-12-20(35-4)16-24(21)37-6)29(33)30(34)31(27)22-10-8-9-17(2)18(22)3/h8-16,27,32H,7H2,1-6H3/b28-26+.
What are the key properties of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 517.58 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108704121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).