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

C23H25ClN2O5 — CID 108580267

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2CCN(C)C)cc1OC
InChIInChI=1S/C23H25ClN2O5/c1-25(2)10-11-26-20(14-8-9-17(30-3)18(13-14)31-4)19(22(28)23(26)29)21(27)15-6-5-7-16(24)12-15/h5-9,12-13,20,27H,10-11H2,1-4H3/b21-19-
InChIKeyMOPKNPIPHKXJNK-VZCXRCSSSA-N
MW444.92 g/mol
LogP3.34
Rot. Bonds7

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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (PubChem CID 108580267) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
PubChem CID108580267
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2CCN(C)C)cc1OC
InChIInChI=1S/C23H25ClN2O5/c1-25(2)10-11-26-20(14-8-9-17(30-3)18(13-14)31-4)19(22(28)23(26)29)21(27)15-6-5-7-16(24)12-15/h5-9,12-13,20,27H,10-11H2,1-4H3/b21-19-
InChIKeyMOPKNPIPHKXJNK-VZCXRCSSSA-N
XLogP3.34
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.34
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)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614877
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5438672
5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3653242
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3771022
(4E)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108580266
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108701297
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108580260
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2926002
(4E,5S)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98323804
5-(4-butoxy-3-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4512864
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614676
(5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1167875

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (CID 108580267) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2CCN(C)C)cc1OC.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The InChIKey is MOPKNPIPHKXJNK-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-25(2)10-11-26-20(14-8-9-17(30-3)18(13-14)31-4)19(22(28)23(26)29)21(27)15-6-5-7-16(24)12-15/h5-9,12-13,20,27H,10-11H2,1-4H3/b21-19-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione has a molecular weight of 444.92 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108580267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).