methyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate

C13H13FN2O3 — CID 70075367

IUPACmethyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(N2CCNC2=O)c(F)c1
InChIInChI=1S/C13H13FN2O3/c1-19-12(17)5-3-9-2-4-11(10(14)8-9)16-7-6-15-13(16)18/h2-5,8H,6-7H2,1H3,(H,15,18)
InChIKeyMYGSTBLVEXONCI-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.54
Rot. Bonds3

About methyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate

methyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate (PubChem CID 70075367) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is methyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate
PubChem CID70075367
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Namemethyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(N2CCNC2=O)c(F)c1
InChIInChI=1S/C13H13FN2O3/c1-19-12(17)5-3-9-2-4-11(10(14)8-9)16-7-6-15-13(16)18/h2-5,8H,6-7H2,1H3,(H,15,18)
InChIKeyMYGSTBLVEXONCI-UHFFFAOYSA-N
XLogP1.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate
CID 70076895
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
ethyl (E)-3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate
CID 141319024
methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate
CID 169478997
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate
CID 123748155
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl 3-(2-fluoro-4-pyridinyl)prop-2-enoate
CID 169478658
methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate
CID 137495309
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate (CID 70075367) is methyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(N2CCNC2=O)c(F)c1.
What is the InChIKey of methyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate?
The InChIKey is MYGSTBLVEXONCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-19-12(17)5-3-9-2-4-11(10(14)8-9)16-7-6-15-13(16)18/h2-5,8H,6-7H2,1H3,(H,15,18).
What are the key properties of methyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate?
methyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate has a molecular weight of 264.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 70075367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).