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

C26H27FN2O5 — CID 5389948

IUPAC(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)C3c3ccccc3F)ccc2O1
InChIInChI=1S/C26H27FN2O5/c1-16-14-18-15-17(6-7-21(18)34-16)24(30)22-23(19-4-2-3-5-20(19)27)29(26(32)25(22)31)9-8-28-10-12-33-13-11-28/h2-7,15-16,23,30H,8-14H2,1H3/b24-22+
InChIKeyYYTROTUGIQISDG-ZNTNEXAZSA-N
MW466.51 g/mol
LogP2.90
Rot. Bonds5

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

(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 5389948) has the molecular formula C26H27FN2O5 and a molecular weight of 466.51 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID5389948
Molecular FormulaC26H27FN2O5
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)C3c3ccccc3F)ccc2O1
InChIInChI=1S/C26H27FN2O5/c1-16-14-18-15-17(6-7-21(18)34-16)24(30)22-23(19-4-2-3-5-20(19)27)29(26(32)25(22)31)9-8-28-10-12-33-13-11-28/h2-7,15-16,23,30H,8-14H2,1H3/b24-22+
InChIKeyYYTROTUGIQISDG-ZNTNEXAZSA-N
XLogP2.90
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 5389948) is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)C3c3ccccc3F)ccc2O1.
What is the InChIKey of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is YYTROTUGIQISDG-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H27FN2O5/c1-16-14-18-15-17(6-7-21(18)34-16)24(30)22-23(19-4-2-3-5-20(19)27)29(26(32)25(22)31)9-8-28-10-12-33-13-11-28/h2-7,15-16,23,30H,8-14H2,1H3/b24-22+.
What are the key properties of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 466.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5389948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).