(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione

C30H31NO7 — CID 108704069

IUPAC(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2c2cc(C)ccc2C)ccc1OC
InChIInChI=1S/C30H31NO7/c1-7-38-24-16-19(13-14-21(24)35-4)27-26(28(32)25-22(36-5)9-8-10-23(25)37-6)29(33)30(34)31(27)20-15-17(2)11-12-18(20)3/h8-16,27,32H,7H2,1-6H3/b28-26+
InChIKeyRUJUNPVXPRJTHP-BYCLXTJYSA-N
MW517.58 g/mol
LogP5.35
Rot. Bonds8

About (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108704069) has the molecular formula C30H31NO7 and a molecular weight of 517.58 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108704069
Molecular FormulaC30H31NO7
Molecular Weight517.58 g/mol
Exact Mass517.21
IUPAC Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2c2cc(C)ccc2C)ccc1OC
InChIInChI=1S/C30H31NO7/c1-7-38-24-16-19(13-14-21(24)35-4)27-26(28(32)25-22(36-5)9-8-10-23(25)37-6)29(33)30(34)31(27)20-15-17(2)11-12-18(20)3/h8-16,27,32H,7H2,1-6H3/b28-26+
InChIKeyRUJUNPVXPRJTHP-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

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704033
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704087
(4Z)-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108704044
(4E)-1-(2,5-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704820
(4E)-1-(2,4-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704733
(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108704569
(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108704610
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704557
(4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108716035
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704418
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)pyrrolidine-2,3-dione
CID 108704478
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704535

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108704069) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2c2cc(C)ccc2C)ccc1OC.
What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is RUJUNPVXPRJTHP-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31NO7/c1-7-38-24-16-19(13-14-21(24)35-4)27-26(28(32)25-22(36-5)9-8-10-23(25)37-6)29(33)30(34)31(27)20-15-17(2)11-12-18(20)3/h8-16,27,32H,7H2,1-6H3/b28-26+.
What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-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-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108704069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).