(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C25H29ClN2O5 — CID 108600636

IUPAC(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(OC)cccc2OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN2O5/c1-5-27(6-2)14-15-28-22(16-10-12-17(26)13-11-16)21(24(30)25(28)31)23(29)20-18(32-3)8-7-9-19(20)33-4/h7-13,22,29H,5-6,14-15H2,1-4H3/b23-21+
InChIKeyVFJOMCOTKIUJHF-XTQSDGFTSA-N
MW472.97 g/mol
LogP4.12
Rot. Bonds9

About (4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108600636) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108600636
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC Name(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(OC)cccc2OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN2O5/c1-5-27(6-2)14-15-28-22(16-10-12-17(26)13-11-16)21(24(30)25(28)31)23(29)20-18(32-3)8-7-9-19(20)33-4/h7-13,22,29H,5-6,14-15H2,1-4H3/b23-21+
InChIKeyVFJOMCOTKIUJHF-XTQSDGFTSA-N
XLogP4.12
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.12
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

(4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108691491
5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2926487
(4E)-5-(4-chlorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108599940
(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600605
(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5456203
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione;hydrochloride
CID 126478091
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108640686
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
CID 108600651
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620234
(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6998238
(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6122481
(4Z)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600602

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108600636) is (4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(OC)cccc2OC)C1c1ccc(Cl)cc1.
What is the InChIKey of (4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is VFJOMCOTKIUJHF-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-5-27(6-2)14-15-28-22(16-10-12-17(26)13-11-16)21(24(30)25(28)31)23(29)20-18(32-3)8-7-9-19(20)33-4/h7-13,22,29H,5-6,14-15H2,1-4H3/b23-21+.
What are the key properties of (4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 472.97 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108600636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).