5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

C23H24FN3O4 — CID 1005292

IUPAC5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCOc1cc(N2CCCC2)c(OC)cc1C=C1NC(=O)N(Cc2ccccc2F)C1=O
InChIInChI=1S/C23H24FN3O4/c1-30-20-13-19(26-9-5-6-10-26)21(31-2)12-16(20)11-18-22(28)27(23(29)25-18)14-15-7-3-4-8-17(15)24/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3,(H,25,29)
InChIKeyJSMYELXSSHMOQH-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.54
Rot. Bonds6

About 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 1005292) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
PubChem CID1005292
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCOc1cc(N2CCCC2)c(OC)cc1C=C1NC(=O)N(Cc2ccccc2F)C1=O
InChIInChI=1S/C23H24FN3O4/c1-30-20-13-19(26-9-5-6-10-26)21(31-2)12-16(20)11-18-22(28)27(23(29)25-18)14-15-7-3-4-8-17(15)24/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3,(H,25,29)
InChIKeyJSMYELXSSHMOQH-UHFFFAOYSA-N
XLogP3.54
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 1005292) is 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is COc1cc(N2CCCC2)c(OC)cc1C=C1NC(=O)N(Cc2ccccc2F)C1=O.
What is the InChIKey of 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is JSMYELXSSHMOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-30-20-13-19(26-9-5-6-10-26)21(31-2)12-16(20)11-18-22(28)27(23(29)25-18)14-15-7-3-4-8-17(15)24/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3,(H,25,29).
What are the key properties of 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 425.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 1005292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).