(4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione

C25H29FN2O4 — CID 108603090

IUPAC(4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2OC)C1c1ccccc1F
InChIInChI=1S/C25H29FN2O4/c1-5-27(6-2)13-14-28-22(17-9-7-8-10-19(17)26)21(24(30)25(28)31)23(29)18-15-16(3)11-12-20(18)32-4/h7-12,15,22,29H,5-6,13-14H2,1-4H3/b23-21+
InChIKeyIVNJAKUECMOHPI-XTQSDGFTSA-N
MW440.52 g/mol
LogP3.91
Rot. Bonds8

About (4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108603090) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is (4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108603090
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name(4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2OC)C1c1ccccc1F
InChIInChI=1S/C25H29FN2O4/c1-5-27(6-2)13-14-28-22(17-9-7-8-10-19(17)26)21(24(30)25(28)31)23(29)18-15-16(3)11-12-20(18)32-4/h7-12,15,22,29H,5-6,13-14H2,1-4H3/b23-21+
InChIKeyIVNJAKUECMOHPI-XTQSDGFTSA-N
XLogP3.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.91
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)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108645999
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108603115
(5R)-1-[2-(diethylamino)ethyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 28838409
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6123343
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620234
(5R)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 28838388
(4E)-1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 18828616
1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3308910
1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4549024
(5R)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 39853052
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652300
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645749

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108603090) is (4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2OC)C1c1ccccc1F.
What is the InChIKey of (4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is IVNJAKUECMOHPI-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-5-27(6-2)13-14-28-22(17-9-7-8-10-19(17)26)21(24(30)25(28)31)23(29)18-15-16(3)11-12-20(18)32-4/h7-12,15,22,29H,5-6,13-14H2,1-4H3/b23-21+.
What are the key properties of (4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 440.52 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108603090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).