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

C25H29FN2O5 — CID 3792031

IUPAC1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1cc(OC)ccc1OC
InChIInChI=1S/C25H29FN2O5/c1-5-27(6-2)13-14-28-22(19-15-18(32-3)11-12-20(19)33-4)21(24(30)25(28)31)23(29)16-7-9-17(26)10-8-16/h7-12,15,22,29H,5-6,13-14H2,1-4H3
InChIKeySMWHYNUHXVFPIR-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.61
Rot. Bonds9

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

1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 3792031) has the molecular formula C25H29FN2O5 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID3792031
Molecular FormulaC25H29FN2O5
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1cc(OC)ccc1OC
InChIInChI=1S/C25H29FN2O5/c1-5-27(6-2)13-14-28-22(19-15-18(32-3)11-12-20(19)33-4)21(24(30)25(28)31)23(29)16-7-9-17(26)10-8-16/h7-12,15,22,29H,5-6,13-14H2,1-4H3
InChIKeySMWHYNUHXVFPIR-UHFFFAOYSA-N
XLogP3.61
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.61
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

1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2951367
1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 2949520
(5R)-1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1043372
1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione;methane
CID 159146001
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 3508782
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579999
(4E)-1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 18828616
(5S)-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7408811
(4E)-1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 18828421
(4E,5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 40923408
5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 2927340
(4Z)-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6165826

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 3792031) is 1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1cc(OC)ccc1OC.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is SMWHYNUHXVFPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O5/c1-5-27(6-2)13-14-28-22(19-15-18(32-3)11-12-20(19)33-4)21(24(30)25(28)31)23(29)16-7-9-17(26)10-8-16/h7-12,15,22,29H,5-6,13-14H2,1-4H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 456.51 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3792031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).