methyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate

C25H19FN2O4 — CID 1367677

IUPACmethyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2N=C(c3ccccc3F)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C25H19FN2O4/c1-31-19-13-11-18(12-14-19)28-23(20-5-3-4-6-21(20)26)27-22(24(28)29)15-16-7-9-17(10-8-16)25(30)32-2/h3-15H,1-2H3
InChIKeyDUOLCHUCYLSRJB-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.46
Rot. Bonds5

About methyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate

methyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate (PubChem CID 1367677) has the molecular formula C25H19FN2O4 and a molecular weight of 430.44 g/mol. Its IUPAC name is methyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate
PubChem CID1367677
Molecular FormulaC25H19FN2O4
Molecular Weight430.44 g/mol
Exact Mass430.13
IUPAC Namemethyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2N=C(c3ccccc3F)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C25H19FN2O4/c1-31-19-13-11-18(12-14-19)28-23(20-5-3-4-6-21(20)26)27-22(24(28)29)15-16-7-9-17(10-8-16)25(30)32-2/h3-15H,1-2H3
InChIKeyDUOLCHUCYLSRJB-UHFFFAOYSA-N
XLogP4.46
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-benzylidene-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 71950639
methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate
CID 126002853
(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)imidazol-4-one
CID 126003616
methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate
CID 6103638
(5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-methoxyphenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 156601529
(5E)-2-(2-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-3-(4-methoxyphenyl)imidazol-4-one
CID 126003167
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate
CID 2260280
5-[(4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-phenylimidazol-4-one
CID 1275115
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836
methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate
CID 3764375
4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid
CID 3681343

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate (CID 1367677) is methyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2N=C(c3ccccc3F)N(c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate?
The InChIKey is DUOLCHUCYLSRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O4/c1-31-19-13-11-18(12-14-19)28-23(20-5-3-4-6-21(20)26)27-22(24(28)29)15-16-7-9-17(10-8-16)25(30)32-2/h3-15H,1-2H3.
What are the key properties of methyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate?
methyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate has a molecular weight of 430.44 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate is sourced from PubChem (CID 1367677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).