(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C26H23FN2O4 — CID 40994404

IUPAC(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C26H23FN2O4/c1-2-13-33-21-7-3-6-19(14-21)23-22(24(30)18-8-10-20(27)11-9-18)25(31)26(32)29(23)16-17-5-4-12-28-15-17/h3-12,14-15,23,30H,2,13,16H2,1H3/t23-/m0/s1
InChIKeyRMMWGMZWMUHDJD-QHCPKHFHSA-N
MW446.48 g/mol
LogP4.63
Rot. Bonds7

About (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 40994404) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID40994404
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C26H23FN2O4/c1-2-13-33-21-7-3-6-19(14-21)23-22(24(30)18-8-10-20(27)11-9-18)25(31)26(32)29(23)16-17-5-4-12-28-15-17/h3-12,14-15,23,30H,2,13,16H2,1H3/t23-/m0/s1
InChIKeyRMMWGMZWMUHDJD-QHCPKHFHSA-N
XLogP4.63
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.63
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

4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3930004
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98323741
(4E)-5-(3-butoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6167888
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6157243
(4E)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18812563
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione;methane
CID 161464992
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312338
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108642880
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5444086
5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2913090
(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6222668
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3314116

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 40994404) is (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCOc1cccc([C@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is RMMWGMZWMUHDJD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-2-13-33-21-7-3-6-19(14-21)23-22(24(30)18-8-10-20(27)11-9-18)25(31)26(32)29(23)16-17-5-4-12-28-15-17/h3-12,14-15,23,30H,2,13,16H2,1H3/t23-/m0/s1.
What are the key properties of (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 446.48 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40994404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).