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

C18H13FN2O4 — CID 2190839

IUPAC4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C18H13FN2O4/c19-14-4-2-1-3-13(14)10-21-16(22)15(20-18(21)25)9-11-5-7-12(8-6-11)17(23)24/h1-9H,10H2,(H,20,25)(H,23,24)/b15-9+
InChIKeyDMVKQMRMAPOWOL-OQLLNIDSSA-N
MW340.31 g/mol
LogP2.62
Rot. Bonds4

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

4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid (PubChem CID 2190839) has the molecular formula C18H13FN2O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is 4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid
PubChem CID2190839
Molecular FormulaC18H13FN2O4
Molecular Weight340.31 g/mol
Exact Mass340.09
IUPAC Name4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C18H13FN2O4/c19-14-4-2-1-3-13(14)10-21-16(22)15(20-18(21)25)9-11-5-7-12(8-6-11)17(23)24/h1-9H,10H2,(H,20,25)(H,23,24)/b15-9+
InChIKeyDMVKQMRMAPOWOL-OQLLNIDSSA-N
XLogP2.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(S)-4-((3-(2-amino-2-carboxyethyl)-2,6-dioxo-2,3-dihydropyrimidin-1(6H)-yl)methyl)benzoic acid
CID 6604912
4-[(2,4-Dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoic acid methyl ester
CID 2622544
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid
CID 44341651
4-[[[(2S)-1-(3-amino-4-phenylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796932
4-[[[(2S)-1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796937
4-[[[(2S)-1-[3-amino-4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796939
Methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate
CID 155554730
Methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate
CID 2111186
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]phenyl]benzoic acid
CID 44341650
4-[[[(2S)-1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796950
4-{[1-(4-Fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}benzoic acid
CID 2437633
4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid
CID 2285221

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid (CID 2190839) is 4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1.
What is the InChIKey of 4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid?
The InChIKey is DMVKQMRMAPOWOL-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H13FN2O4/c19-14-4-2-1-3-13(14)10-21-16(22)15(20-18(21)25)9-11-5-7-12(8-6-11)17(23)24/h1-9H,10H2,(H,20,25)(H,23,24)/b15-9+.
What are the key properties of 4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid?
4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid has a molecular weight of 340.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid is sourced from PubChem (CID 2190839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).