methyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate

C16H15FN2O5 — CID 71238922

IUPACmethyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate
SMILESCOC(=O)C=CC1=NC(=Cc2cc(F)c(O)c(OC)c2)C(=O)N1C
InChIInChI=1S/C16H15FN2O5/c1-19-13(4-5-14(20)24-3)18-11(16(19)22)7-9-6-10(17)15(21)12(8-9)23-2/h4-8,21H,1-3H3
InChIKeyKNSGORACGYTSSV-UHFFFAOYSA-N
MW334.30 g/mol
LogP1.48
Rot. Bonds4

About methyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate

methyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate (PubChem CID 71238922) has the molecular formula C16H15FN2O5 and a molecular weight of 334.30 g/mol. Its IUPAC name is methyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate
PubChem CID71238922
Molecular FormulaC16H15FN2O5
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Namemethyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate
SMILESCOC(=O)C=CC1=NC(=Cc2cc(F)c(O)c(OC)c2)C(=O)N1C
InChIInChI=1S/C16H15FN2O5/c1-19-13(4-5-14(20)24-3)18-11(16(19)22)7-9-6-10(17)15(21)12(8-9)23-2/h4-8,21H,1-3H3
InChIKeyKNSGORACGYTSSV-UHFFFAOYSA-N
XLogP1.48
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate (CID 71238922) is methyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate is COC(=O)C=CC1=NC(=Cc2cc(F)c(O)c(OC)c2)C(=O)N1C.
What is the InChIKey of methyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate?
The InChIKey is KNSGORACGYTSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O5/c1-19-13(4-5-14(20)24-3)18-11(16(19)22)7-9-6-10(17)15(21)12(8-9)23-2/h4-8,21H,1-3H3.
What are the key properties of methyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate?
methyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate has a molecular weight of 334.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate is sourced from PubChem (CID 71238922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).