methyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate

C16H13FN2O5 — CID 87151785

IUPACmethyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)C(=O)c1cncn1Cc1ccc(F)cc1
InChIInChI=1S/C16H13FN2O5/c1-24-16(23)14(21)6-13(20)15(22)12-7-18-9-19(12)8-10-2-4-11(17)5-3-10/h2-7,9,20H,8H2,1H3/b13-6-
InChIKeyFKTIJBDXXPMNQO-MLPAPPSSSA-N
MW332.29 g/mol
LogP1.44
Rot. Bonds6

About methyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate

methyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate (PubChem CID 87151785) has the molecular formula C16H13FN2O5 and a molecular weight of 332.29 g/mol. Its IUPAC name is methyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate
PubChem CID87151785
Molecular FormulaC16H13FN2O5
Molecular Weight332.29 g/mol
Exact Mass332.08
IUPAC Namemethyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)C(=O)c1cncn1Cc1ccc(F)cc1
InChIInChI=1S/C16H13FN2O5/c1-24-16(23)14(21)6-13(20)15(22)12-7-18-9-19(12)8-10-2-4-11(17)5-3-10/h2-7,9,20H,8H2,1H3/b13-6-
InChIKeyFKTIJBDXXPMNQO-MLPAPPSSSA-N
XLogP1.44
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate
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3-benzylimidazole-4-carboxylic acid;hydrochloride
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4-[3-[(4-fluorophenyl)methyl]imidazole-4-carbonyl]-1-propan-2-ylpyrrolidine-2,3-dione
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N-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
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methyl 3-(pyridin-3-ylmethyl)imidazole-4-carboxylate
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methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate
CID 58914576
methyl 1-[(4-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
CID 44549659
1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid
CID 115069336
methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 67426120
methyl 1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyrimidine-5-carboxylate
CID 95921261
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate?
The IUPAC name of methyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate (CID 87151785) is methyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate.
What is the SMILES notation for methyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate?
The canonical SMILES for methyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate is COC(=O)C(=O)/C=C(\O)C(=O)c1cncn1Cc1ccc(F)cc1.
What is the InChIKey of methyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate?
The InChIKey is FKTIJBDXXPMNQO-MLPAPPSSSA-N. The full InChI is InChI=1S/C16H13FN2O5/c1-24-16(23)14(21)6-13(20)15(22)12-7-18-9-19(12)8-10-2-4-11(17)5-3-10/h2-7,9,20H,8H2,1H3/b13-6-.
What are the key properties of methyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate?
methyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate has a molecular weight of 332.29 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate is sourced from PubChem (CID 87151785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).