methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate

C24H23FN2O5 — CID 14459258

IUPACmethyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCOC(=O)CC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)n(-c2ccccc2)c(=O)n1C
InChIInChI=1S/C24H23FN2O5/c1-26-21(13-12-19(28)14-20(29)15-22(30)32-2)23(16-8-10-17(25)11-9-16)27(24(26)31)18-6-4-3-5-7-18/h3-13,19,28H,14-15H2,1-2H3/b13-12+
InChIKeyBXAHOLIANAXEEQ-OUKQBFOZSA-N
MW438.46 g/mol
LogP2.88
Rot. Bonds8

About methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate

methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate (PubChem CID 14459258) has the molecular formula C24H23FN2O5 and a molecular weight of 438.46 g/mol. Its IUPAC name is methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate
PubChem CID14459258
Molecular FormulaC24H23FN2O5
Molecular Weight438.46 g/mol
Exact Mass438.16
IUPAC Namemethyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCOC(=O)CC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)n(-c2ccccc2)c(=O)n1C
InChIInChI=1S/C24H23FN2O5/c1-26-21(13-12-19(28)14-20(29)15-22(30)32-2)23(16-8-10-17(25)11-9-16)27(24(26)31)18-6-4-3-5-7-18/h3-13,19,28H,14-15H2,1-2H3/b13-12+
InChIKeyBXAHOLIANAXEEQ-OUKQBFOZSA-N
XLogP2.88
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate with MolForge

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Launch Full Analysis

Related Compounds

7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67923334
methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate
CID 14849791
tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 53401363
tert-butyl (5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 69236475
ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate
CID 54395610
methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 67751615
methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate
CID 54395611
7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67901119
(E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione
CID 58850460
ethyl (Z,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 97041195
methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate
CID 67734688
methyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 57362729

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate?
The IUPAC name of methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate (CID 14459258) is methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate.
What is the SMILES notation for methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate?
The canonical SMILES for methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate is COC(=O)CC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)n(-c2ccccc2)c(=O)n1C.
What is the InChIKey of methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate?
The InChIKey is BXAHOLIANAXEEQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H23FN2O5/c1-26-21(13-12-19(28)14-20(29)15-22(30)32-2)23(16-8-10-17(25)11-9-16)27(24(26)31)18-6-4-3-5-7-18/h3-13,19,28H,14-15H2,1-2H3/b13-12+.
What are the key properties of methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate?
methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate has a molecular weight of 438.46 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate is sourced from PubChem (CID 14459258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).