(4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C25H29FN2O4 — CID 6153042

IUPAC(4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC)c2)C1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O4/c1-4-27(5-2)14-7-15-28-22(17-10-12-19(26)13-11-17)21(24(30)25(28)31)23(29)18-8-6-9-20(16-18)32-3/h6,8-13,16,22,29H,4-5,7,14-15H2,1-3H3/b23-21-
InChIKeyYJRWDVSWGYAFAC-LNVKXUELSA-N
MW440.52 g/mol
LogP3.99
Rot. Bonds9

About (4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6153042) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is (4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID6153042
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name(4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC)c2)C1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O4/c1-4-27(5-2)14-7-15-28-22(17-10-12-19(26)13-11-17)21(24(30)25(28)31)23(29)18-8-6-9-20(16-18)32-3/h6,8-13,16,22,29H,4-5,7,14-15H2,1-3H3/b23-21-
InChIKeyYJRWDVSWGYAFAC-LNVKXUELSA-N
XLogP3.99
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.99
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)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6301807
(4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6157697
(4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 18828262
methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3723998
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108643414
(5S)-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7408811
(4Z)-1-butyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612763
1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 5117157
(4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 6275008
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5163710
5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3938872
1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 3249519

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6153042) is (4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC)c2)C1c1ccc(F)cc1.
What is the InChIKey of (4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is YJRWDVSWGYAFAC-LNVKXUELSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-4-27(5-2)14-7-15-28-22(17-10-12-19(26)13-11-17)21(24(30)25(28)31)23(29)18-8-6-9-20(16-18)32-3/h6,8-13,16,22,29H,4-5,7,14-15H2,1-3H3/b23-21-.
What are the key properties of (4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 440.52 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6153042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).