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

C20H18FNO5 — CID 2890173

IUPAC5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCO)C2c2ccccc2F)cc1
InChIInChI=1S/C20H18FNO5/c1-27-13-8-6-12(7-9-13)18(24)16-17(14-4-2-3-5-15(14)21)22(10-11-23)20(26)19(16)25/h2-9,17,23-24H,10-11H2,1H3
InChIKeyLBPRNPVJAAVVJD-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.25
Rot. Bonds5

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

5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 2890173) has the molecular formula C20H18FNO5 and a molecular weight of 371.36 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID2890173
Molecular FormulaC20H18FNO5
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCO)C2c2ccccc2F)cc1
InChIInChI=1S/C20H18FNO5/c1-27-13-8-6-12(7-9-13)18(24)16-17(14-4-2-3-5-15(14)21)22(10-11-23)20(26)19(16)25/h2-9,17,23-24H,10-11H2,1H3
InChIKeyLBPRNPVJAAVVJD-UHFFFAOYSA-N
XLogP2.25
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 2890173) is 5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCO)C2c2ccccc2F)cc1.
What is the InChIKey of 5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is LBPRNPVJAAVVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5/c1-27-13-8-6-12(7-9-13)18(24)16-17(14-4-2-3-5-15(14)21)22(10-11-23)20(26)19(16)25/h2-9,17,23-24H,10-11H2,1H3.
What are the key properties of 5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 371.36 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 2890173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).