4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

C25H19FN2O5 — CID 6519294

IUPAC4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccccc2/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H19FN2O5/c26-20-11-7-16(8-12-20)14-28-23(29)21(27-25(28)32)13-19-3-1-2-4-22(19)33-15-17-5-9-18(10-6-17)24(30)31/h1-13H,14-15H2,(H,27,32)(H,30,31)/b21-13-
InChIKeyDUOBQICUYBZEOD-BKUYFWCQSA-N
MW446.43 g/mol
LogP4.20
Rot. Bonds7

About 4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 6519294) has the molecular formula C25H19FN2O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID6519294
Molecular FormulaC25H19FN2O5
Molecular Weight446.43 g/mol
Exact Mass446.13
IUPAC Name4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccccc2/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H19FN2O5/c26-20-11-7-16(8-12-20)14-28-23(29)21(27-25(28)32)13-19-3-1-2-4-22(19)33-15-17-5-9-18(10-6-17)24(30)31/h1-13H,14-15H2,(H,27,32)(H,30,31)/b21-13-
InChIKeyDUOBQICUYBZEOD-BKUYFWCQSA-N
XLogP4.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 6519294) is 4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccccc2/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is DUOBQICUYBZEOD-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H19FN2O5/c26-20-11-7-16(8-12-20)14-28-23(29)21(27-25(28)32)13-19-3-1-2-4-22(19)33-15-17-5-9-18(10-6-17)24(30)31/h1-13H,14-15H2,(H,27,32)(H,30,31)/b21-13-.
What are the key properties of 4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 446.43 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6519294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).