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

C25H29ClN2O4 — CID 108652366

IUPAC(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)C1c1ccccc1C
InChIInChI=1S/C25H29ClN2O4/c1-5-27(6-2)13-14-28-22(18-10-8-7-9-16(18)3)21(24(30)25(28)31)23(29)17-11-12-20(32-4)19(26)15-17/h7-12,15,22,29H,5-6,13-14H2,1-4H3/b23-21+
InChIKeyKCUCVHHBUAHBLJ-XTQSDGFTSA-N
MW456.97 g/mol
LogP4.42
Rot. Bonds8

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

(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108652366) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108652366
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)C1c1ccccc1C
InChIInChI=1S/C25H29ClN2O4/c1-5-27(6-2)13-14-28-22(18-10-8-7-9-16(18)3)21(24(30)25(28)31)23(29)17-11-12-20(32-4)19(26)15-17/h7-12,15,22,29H,5-6,13-14H2,1-4H3/b23-21+
InChIKeyKCUCVHHBUAHBLJ-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-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652380
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651844
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 28593683
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606367
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108640686
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 661905
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579999
(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40996211
(5R)-1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1043372
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 5389833
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 3508782
1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2951367

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108652366) is (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)C1c1ccccc1C.
What is the InChIKey of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is KCUCVHHBUAHBLJ-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-5-27(6-2)13-14-28-22(18-10-8-7-9-16(18)3)21(24(30)25(28)31)23(29)17-11-12-20(32-4)19(26)15-17/h7-12,15,22,29H,5-6,13-14H2,1-4H3/b23-21+.
What are the key properties of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-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-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108652366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).