ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate

C13H15FO3 — CID 66894663

IUPACethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(/C)Oc1cc(C)ccc1F
InChIInChI=1S/C13H15FO3/c1-4-16-13(15)8-10(3)17-12-7-9(2)5-6-11(12)14/h5-8H,4H2,1-3H3/b10-8-
InChIKeyJQEKGSQOHNHWQW-NTMALXAHSA-N
MW238.26 g/mol
LogP2.98
Rot. Bonds4

About ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate

ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate (PubChem CID 66894663) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate
PubChem CID66894663
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Nameethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(/C)Oc1cc(C)ccc1F
InChIInChI=1S/C13H15FO3/c1-4-16-13(15)8-10(3)17-12-7-9(2)5-6-11(12)14/h5-8H,4H2,1-3H3/b10-8-
InChIKeyJQEKGSQOHNHWQW-NTMALXAHSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894690
ethyl (Z)-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893493
ethyl 3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893494
ethyl 3-(2,3-dimethylphenoxy)but-2-enoate
CID 66894790
ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
CID 66894720
ethyl 3-naphthalen-1-yloxybut-2-enoate
CID 66894506
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate
CID 66894425
1-(2-fluoro-5-methylphenoxy)propan-2-one
CID 64855614
ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate
CID 118515372
4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid
CID 77053772
ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate
CID 170923412

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate (CID 66894663) is ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate is CCOC(=O)/C=C(/C)Oc1cc(C)ccc1F.
What is the InChIKey of ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate?
The InChIKey is JQEKGSQOHNHWQW-NTMALXAHSA-N. The full InChI is InChI=1S/C13H15FO3/c1-4-16-13(15)8-10(3)17-12-7-9(2)5-6-11(12)14/h5-8H,4H2,1-3H3/b10-8-.
What are the key properties of ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate?
ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate has a molecular weight of 238.26 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate is sourced from PubChem (CID 66894663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).