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

C26H20FN3O6 — CID 24789806

IUPAC4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1F
InChIInChI=1S/C26H20FN3O6/c27-19-6-2-3-7-20(19)28-23(31)14-30-24(32)21(29-26(30)35)13-18-5-1-4-8-22(18)36-15-16-9-11-17(12-10-16)25(33)34/h1-13H,14-15H2,(H,28,31)(H,29,35)(H,33,34)/b21-13-
InChIKeyGUFZRZRCDBQRIO-BKUYFWCQSA-N
MW489.46 g/mol
LogP3.63
Rot. Bonds8

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

4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 24789806) has the molecular formula C26H20FN3O6 and a molecular weight of 489.46 g/mol. Its IUPAC name is 4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID24789806
Molecular FormulaC26H20FN3O6
Molecular Weight489.46 g/mol
Exact Mass489.13
IUPAC Name4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1F
InChIInChI=1S/C26H20FN3O6/c27-19-6-2-3-7-20(19)28-23(31)14-30-24(32)21(29-26(30)35)13-18-5-1-4-8-22(18)36-15-16-9-11-17(12-10-16)25(33)34/h1-13H,14-15H2,(H,28,31)(H,29,35)(H,33,34)/b21-13-
InChIKeyGUFZRZRCDBQRIO-BKUYFWCQSA-N
XLogP3.63
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126246547
4-[[4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 126208756
4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126219951
methyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126215807
N-(2-fluorophenyl)-2-[(4E)-4-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126206852
2-[(4E)-4-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126215342
4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
CID 126252287
N-(2-fluorophenyl)-2-[(4E)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126218964
2-[(4E)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126217959
N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126218122
4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126236197
2-[(4E)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126215755

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 24789806) is 4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is O=C(CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1F.
What is the InChIKey of 4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is GUFZRZRCDBQRIO-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H20FN3O6/c27-19-6-2-3-7-20(19)28-23(31)14-30-24(32)21(29-26(30)35)13-18-5-1-4-8-22(18)36-15-16-9-11-17(12-10-16)25(33)34/h1-13H,14-15H2,(H,28,31)(H,29,35)(H,33,34)/b21-13-.
What are the key properties of 4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 489.46 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 24789806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).