(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C26H24FN3O4 — CID 98353516

IUPAC(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESC[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3F)ccc2O1
InChIInChI=1S/C26H24FN3O4/c1-16-13-18-14-17(7-8-21(18)34-16)24(31)22-23(19-5-2-3-6-20(19)27)30(26(33)25(22)32)11-4-10-29-12-9-28-15-29/h2-3,5-9,12,14-16,23,31H,4,10-11,13H2,1H3/b24-22+/t16-,23+/m0/s1
InChIKeyMZUQLKHCLIAKBC-FIMCBBJJSA-N
MW461.49 g/mol
LogP3.86
Rot. Bonds6

About (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98353516) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID98353516
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESC[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3F)ccc2O1
InChIInChI=1S/C26H24FN3O4/c1-16-13-18-14-17(7-8-21(18)34-16)24(31)22-23(19-5-2-3-6-20(19)27)30(26(33)25(22)32)11-4-10-29-12-9-28-15-29/h2-3,5-9,12,14-16,23,31H,4,10-11,13H2,1H3/b24-22+/t16-,23+/m0/s1
InChIKeyMZUQLKHCLIAKBC-FIMCBBJJSA-N
XLogP3.86
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.86
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

4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4892273
(4E)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 44864534
(4E,5R)-5-(4-chlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98338468
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 3703493
(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98339039
(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 41003692
(5R)-5-(3-chlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 41011845
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5146929
(4E,5S)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98323264
(4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98362706
(5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 41019877
(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 98339067

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 98353516) is (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3F)ccc2O1.
What is the InChIKey of (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is MZUQLKHCLIAKBC-FIMCBBJJSA-N. The full InChI is InChI=1S/C26H24FN3O4/c1-16-13-18-14-17(7-8-21(18)34-16)24(31)22-23(19-5-2-3-6-20(19)27)30(26(33)25(22)32)11-4-10-29-12-9-28-15-29/h2-3,5-9,12,14-16,23,31H,4,10-11,13H2,1H3/b24-22+/t16-,23+/m0/s1.
What are the key properties of (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 461.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98353516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).