(4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C23H21FN4O4 — CID 98358840

IUPAC(4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1
InChIInChI=1S/C23H21FN4O4/c1-32-18-6-5-16(24)12-17(18)21(29)19-20(15-4-2-7-25-13-15)28(23(31)22(19)30)10-3-9-27-11-8-26-14-27/h2,4-8,11-14,20,29H,3,9-10H2,1H3/b21-19+/t20-/m1/s1
InChIKeyQUUUPNLAWLZHHW-YDJIHCHBSA-N
MW436.44 g/mol
LogP2.94
Rot. Bonds7

About (4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 98358840) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is (4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID98358840
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name(4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1
InChIInChI=1S/C23H21FN4O4/c1-32-18-6-5-16(24)12-17(18)21(29)19-20(15-4-2-7-25-13-15)28(23(31)22(19)30)10-3-9-27-11-8-26-14-27/h2,4-8,11-14,20,29H,3,9-10H2,1H3/b21-19+/t20-/m1/s1
InChIKeyQUUUPNLAWLZHHW-YDJIHCHBSA-N
XLogP2.94
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 18828531
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7182567
(4E,5S)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98359691
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108628586
(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634897
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40830937
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631487
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629005
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1082508
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 5447605
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3575392
(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98355146

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 98358840) is (4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1.
What is the InChIKey of (4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is QUUUPNLAWLZHHW-YDJIHCHBSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-32-18-6-5-16(24)12-17(18)21(29)19-20(15-4-2-7-25-13-15)28(23(31)22(19)30)10-3-9-27-11-8-26-14-27/h2,4-8,11-14,20,29H,3,9-10H2,1H3/b21-19+/t20-/m1/s1.
What are the key properties of (4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 436.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98358840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).