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

C27H23FN2O6 — CID 92929224

IUPAC4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H23FN2O6/c1-2-35-24-14-18(9-12-23(24)36-16-17-7-10-19(11-8-17)26(32)33)13-22-25(31)30(27(34)29-22)15-20-5-3-4-6-21(20)28/h3-14H,2,15-16H2,1H3,(H,29,34)(H,32,33)/b22-13-
InChIKeyFQQLBASJCCLALD-XKZIYDEJSA-N
MW490.49 g/mol
LogP4.59
Rot. Bonds9

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

4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 92929224) has the molecular formula C27H23FN2O6 and a molecular weight of 490.49 g/mol. Its IUPAC name is 4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID92929224
Molecular FormulaC27H23FN2O6
Molecular Weight490.49 g/mol
Exact Mass490.15
IUPAC Name4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H23FN2O6/c1-2-35-24-14-18(9-12-23(24)36-16-17-7-10-19(11-8-17)26(32)33)13-22-25(31)30(27(34)29-22)15-20-5-3-4-6-21(20)28/h3-14H,2,15-16H2,1H3,(H,29,34)(H,32,33)/b22-13-
InChIKeyFQQLBASJCCLALD-XKZIYDEJSA-N
XLogP4.59
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.59
H-Bond Donors ≤ 52
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-[[4-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 4036996
4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126261892
3-benzyl-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 3879997
(5E)-3-benzyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126212321
4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6254171
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126133264
(5E)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126212656
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126199554
2-[(4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126205201
4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid
CID 126257170
4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126237112
2-[(4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126236347

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 92929224) is 4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is FQQLBASJCCLALD-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H23FN2O6/c1-2-35-24-14-18(9-12-23(24)36-16-17-7-10-19(11-8-17)26(32)33)13-22-25(31)30(27(34)29-22)15-20-5-3-4-6-21(20)28/h3-14H,2,15-16H2,1H3,(H,29,34)(H,32,33)/b22-13-.
What are the key properties of 4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 490.49 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 92929224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).