(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione

C28H28N2O5 — CID 108580927

IUPAC(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2cccc(C)c2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C28H28N2O5/c1-17-8-6-9-20(16-17)30-25(18-12-14-19(15-13-18)29(2)3)24(27(32)28(30)33)26(31)23-21(34-4)10-7-11-22(23)35-5/h6-16,25,31H,1-5H3/b26-24+
InChIKeySQELSFMVWPWIJY-SHHOIMCASA-N
MW472.54 g/mol
LogP4.70
Rot. Bonds6

About (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108580927) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108580927
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2cccc(C)c2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C28H28N2O5/c1-17-8-6-9-20(16-17)30-25(18-12-14-19(15-13-18)29(2)3)24(27(32)28(30)33)26(31)23-21(34-4)10-7-11-22(23)35-5/h6-16,25,31H,1-5H3/b26-24+
InChIKeySQELSFMVWPWIJY-SHHOIMCASA-N
XLogP4.70
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.70
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'}

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Related Compounds

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108580891
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108578900
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 23742003
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108580901
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639149
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108575657
(4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584169
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583782
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108581061
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
CID 108580968
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108631960
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 2878203

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108580927) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione is COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2cccc(C)c2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is SQELSFMVWPWIJY-SHHOIMCASA-N. The full InChI is InChI=1S/C28H28N2O5/c1-17-8-6-9-20(16-17)30-25(18-12-14-19(15-13-18)29(2)3)24(27(32)28(30)33)26(31)23-21(34-4)10-7-11-22(23)35-5/h6-16,25,31H,1-5H3/b26-24+.
What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 472.54 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108580927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).