methyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate

C15H12F2N2O4 — CID 71240545

IUPACmethyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=N/C(=C\c2cc(F)c(O)c(F)c2)C(=O)N1C
InChIInChI=1S/C15H12F2N2O4/c1-19-12(3-4-13(20)23-2)18-11(15(19)22)7-8-5-9(16)14(21)10(17)6-8/h3-7,21H,1-2H3/b4-3+,11-7-
InChIKeyLXQQJPJEYBZZSO-ZDVGJPJSSA-N
MW322.27 g/mol
LogP1.61
Rot. Bonds3

About methyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate

methyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate (PubChem CID 71240545) has the molecular formula C15H12F2N2O4 and a molecular weight of 322.27 g/mol. Its IUPAC name is methyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate
PubChem CID71240545
Molecular FormulaC15H12F2N2O4
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Namemethyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=N/C(=C\c2cc(F)c(O)c(F)c2)C(=O)N1C
InChIInChI=1S/C15H12F2N2O4/c1-19-12(3-4-13(20)23-2)18-11(15(19)22)7-8-5-9(16)14(21)10(17)6-8/h3-7,21H,1-2H3/b4-3+,11-7-
InChIKeyLXQQJPJEYBZZSO-ZDVGJPJSSA-N
XLogP1.61
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate (CID 71240545) is methyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate is COC(=O)/C=C/C1=N/C(=C\c2cc(F)c(O)c(F)c2)C(=O)N1C.
What is the InChIKey of methyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate?
The InChIKey is LXQQJPJEYBZZSO-ZDVGJPJSSA-N. The full InChI is InChI=1S/C15H12F2N2O4/c1-19-12(3-4-13(20)23-2)18-11(15(19)22)7-8-5-9(16)14(21)10(17)6-8/h3-7,21H,1-2H3/b4-3+,11-7-.
What are the key properties of methyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate?
methyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate has a molecular weight of 322.27 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate is sourced from PubChem (CID 71240545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).