4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione

C24H27ClN2O6 — CID 661905

IUPAC4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)cc1Cl
InChIInChI=1S/C24H27ClN2O6/c1-26(2)11-12-27-20(15-7-6-8-18(32-4)23(15)33-5)19(22(29)24(27)30)21(28)14-9-10-17(31-3)16(25)13-14/h6-10,13,20,28H,11-12H2,1-5H3
InChIKeyRKXSNNTVDKTWCO-UHFFFAOYSA-N
MW474.94 g/mol
LogP3.35
Rot. Bonds8

About 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione

4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (PubChem CID 661905) has the molecular formula C24H27ClN2O6 and a molecular weight of 474.94 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
PubChem CID661905
Molecular FormulaC24H27ClN2O6
Molecular Weight474.94 g/mol
Exact Mass474.16
IUPAC Name4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)cc1Cl
InChIInChI=1S/C24H27ClN2O6/c1-26(2)11-12-27-20(15-7-6-8-18(32-4)23(15)33-5)19(22(29)24(27)30)21(28)14-9-10-17(31-3)16(25)13-14/h6-10,13,20,28H,11-12H2,1-5H3
InChIKeyRKXSNNTVDKTWCO-UHFFFAOYSA-N
XLogP3.35
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 53.35
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)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6238278
(4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6989165
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3771022
(5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28799191
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 5389833
(4E)-5-(2,3-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108580556
5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 4505647
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614751
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652366
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 28819076
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 6221021
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645749

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (CID 661905) is 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The InChIKey is RKXSNNTVDKTWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O6/c1-26(2)11-12-27-20(15-7-6-8-18(32-4)23(15)33-5)19(22(29)24(27)30)21(28)14-9-10-17(31-3)16(25)13-14/h6-10,13,20,28H,11-12H2,1-5H3.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione has a molecular weight of 474.94 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 661905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).