(4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C24H28N2O6 — CID 6989165

IUPAC(4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1
InChIInChI=1S/C24H28N2O6/c1-25(2)13-14-26-20(17-7-6-8-18(31-4)23(17)32-5)19(22(28)24(26)29)21(27)15-9-11-16(30-3)12-10-15/h6-12,20,27H,13-14H2,1-5H3/b21-19-/t20-/m1/s1
InChIKeyZKQNGPGKSCMTBH-GOBJLOIFSA-N
MW440.50 g/mol
LogP2.70
Rot. Bonds8

About (4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6989165) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is (4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID6989165
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name(4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1
InChIInChI=1S/C24H28N2O6/c1-25(2)13-14-26-20(17-7-6-8-18(31-4)23(17)32-5)19(22(28)24(26)29)21(27)15-9-11-16(30-3)12-10-15/h6-12,20,27H,13-14H2,1-5H3/b21-19-/t20-/m1/s1
InChIKeyZKQNGPGKSCMTBH-GOBJLOIFSA-N
XLogP2.70
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.70
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
(4E)-5-(2,3-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108580556
4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 3822899
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 661905
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 28819076
(4E,5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 40923408
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652044
(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98379273
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3721760
(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40578551
(5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 7562213
(5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1161368

Frequently Asked Questions

What is the IUPAC name of (4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6989165) is (4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1.
What is the InChIKey of (4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ZKQNGPGKSCMTBH-GOBJLOIFSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-25(2)13-14-26-20(17-7-6-8-18(31-4)23(17)32-5)19(22(28)24(26)29)21(27)15-9-11-16(30-3)12-10-15/h6-12,20,27H,13-14H2,1-5H3/b21-19-/t20-/m1/s1.
What are the key properties of (4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 440.50 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6989165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).