(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C25H29ClN2O4 — CID 108620234

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)ccc2OC)C1c1cccc(C)c1
InChIInChI=1S/C25H29ClN2O4/c1-5-27(6-2)12-13-28-22(17-9-7-8-16(3)14-17)21(24(30)25(28)31)23(29)19-15-18(26)10-11-20(19)32-4/h7-11,14-15,22,29H,5-6,12-13H2,1-4H3/b23-21+
InChIKeyWVWOMIPVBNPUAN-XTQSDGFTSA-N
MW456.97 g/mol
LogP4.42
Rot. Bonds8

About (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108620234) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108620234
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)ccc2OC)C1c1cccc(C)c1
InChIInChI=1S/C25H29ClN2O4/c1-5-27(6-2)12-13-28-22(17-9-7-8-16(3)14-17)21(24(30)25(28)31)23(29)19-15-18(26)10-11-20(19)32-4/h7-11,14-15,22,29H,5-6,12-13H2,1-4H3/b23-21+
InChIKeyWVWOMIPVBNPUAN-XTQSDGFTSA-N
XLogP4.42
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108620147
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620260
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620264
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6123343
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636549
(5R)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 28838388
(4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108603090
ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713285
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620243
(5R)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 39853052
(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600636
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108690039

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108620234) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)ccc2OC)C1c1cccc(C)c1.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is WVWOMIPVBNPUAN-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-5-27(6-2)12-13-28-22(17-9-7-8-16(3)14-17)21(24(30)25(28)31)23(29)19-15-18(26)10-11-20(19)32-4/h7-11,14-15,22,29H,5-6,12-13H2,1-4H3/b23-21+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 456.97 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108620234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).