methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate

C12H13FO2 — CID 89360118

IUPACmethyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate
SMILESCCc1ccc(F)c(/C=C/C(=O)OC)c1
InChIInChI=1S/C12H13FO2/c1-3-9-4-6-11(13)10(8-9)5-7-12(14)15-2/h4-8H,3H2,1-2H3/b7-5+
InChIKeyGZWWNLIIJJFFNK-FNORWQNLSA-N
MW208.23 g/mol
LogP2.57
Rot. Bonds3

About methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate

methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate (PubChem CID 89360118) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate
PubChem CID89360118
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Namemethyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate
SMILESCCc1ccc(F)c(/C=C/C(=O)OC)c1
InChIInChI=1S/C12H13FO2/c1-3-9-4-6-11(13)10(8-9)5-7-12(14)15-2/h4-8H,3H2,1-2H3/b7-5+
InChIKeyGZWWNLIIJJFFNK-FNORWQNLSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
methyl 3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 169478909
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604
methyl 3-[2-(benzenesulfonamido)-5-ethylphenyl]prop-2-enoate
CID 54155813
methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
methyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757983
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
methyl (E)-3-(5-ethyl-2-pyridinyl)prop-2-enoate
CID 5373640
(E)-3-[2-fluoro-5-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233124

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate (CID 89360118) is methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate is CCc1ccc(F)c(/C=C/C(=O)OC)c1.
What is the InChIKey of methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate?
The InChIKey is GZWWNLIIJJFFNK-FNORWQNLSA-N. The full InChI is InChI=1S/C12H13FO2/c1-3-9-4-6-11(13)10(8-9)5-7-12(14)15-2/h4-8H,3H2,1-2H3/b7-5+.
What are the key properties of methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate?
methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate has a molecular weight of 208.23 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 89360118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).