ethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate

C13H15FO3 — CID 107168373

IUPACethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate
SMILESC=C(COc1ccc(C)c(F)c1)C(=O)OCC
InChIInChI=1S/C13H15FO3/c1-4-16-13(15)10(3)8-17-11-6-5-9(2)12(14)7-11/h5-7H,3-4,8H2,1-2H3
InChIKeyIBFRCOILIZJOBD-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.63
Rot. Bonds5

About ethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate

ethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate (PubChem CID 107168373) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is ethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate
PubChem CID107168373
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Nameethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate
SMILESC=C(COc1ccc(C)c(F)c1)C(=O)OCC
InChIInChI=1S/C13H15FO3/c1-4-16-13(15)10(3)8-17-11-6-5-9(2)12(14)7-11/h5-7H,3-4,8H2,1-2H3
InChIKeyIBFRCOILIZJOBD-UHFFFAOYSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-fluoro-4-methylphenoxy)-4-oxopentanoate
CID 107169765
2-(3-fluoro-4-methylphenoxy)-N,N-dimethylacetamide
CID 107171377
ethane;2-(3-fluoro-4-methylphenoxy)acetic acid
CID 155714293
ethyl 2-(quinolin-7-yloxymethyl)prop-2-enoate
CID 107313075
2-(3-fluoro-4-methylphenoxy)-N-methyl-N-propan-2-ylacetamide
CID 107171511
3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107168344
6-(3-fluoro-4-methylphenoxy)hexan-3-one
CID 107169821
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate
CID 114416265
2-fluoro-4-(2-methoxyethoxy)-1-methylbenzene
CID 21363868
N-(3-amino-4-methylphenyl)-2-(3-fluoro-4-methylphenoxy)acetamide
CID 107168696
1-(2,3-dihydro-1H-inden-5-yl)-2-(3-fluoro-4-methylphenoxy)ethanone
CID 107169810

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate (CID 107168373) is ethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate is C=C(COc1ccc(C)c(F)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate?
The InChIKey is IBFRCOILIZJOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-4-16-13(15)10(3)8-17-11-6-5-9(2)12(14)7-11/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate?
ethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate has a molecular weight of 238.26 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate is sourced from PubChem (CID 107168373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).