methyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate

C12H9FO2 — CID 155363720

IUPACmethyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate
SMILESC#Cc1cccc(F)c1/C=C/C(=O)OC
InChIInChI=1S/C12H9FO2/c1-3-9-5-4-6-11(13)10(9)7-8-12(14)15-2/h1,4-8H,2H3/b8-7+
InChIKeyVBVMZQVCJLLKNN-BQYQJAHWSA-N
MW204.20 g/mol
LogP1.99
Rot. Bonds2

About methyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate

methyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate (PubChem CID 155363720) has the molecular formula C12H9FO2 and a molecular weight of 204.20 g/mol. Its IUPAC name is methyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate
PubChem CID155363720
Molecular FormulaC12H9FO2
Molecular Weight204.20 g/mol
Exact Mass204.06
IUPAC Namemethyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate
SMILESC#Cc1cccc(F)c1/C=C/C(=O)OC
InChIInChI=1S/C12H9FO2/c1-3-9-5-4-6-11(13)10(9)7-8-12(14)15-2/h1,4-8H,2H3/b8-7+
InChIKeyVBVMZQVCJLLKNN-BQYQJAHWSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(2-bromo-6-fluorophenyl)prop-2-enoate
CID 131239793
methyl (E)-3-(2-amino-6-fluorophenyl)prop-2-enoate
CID 69423141
methyl 3-(2-fluoro-6-formylphenyl)prop-2-enoate
CID 169478906
methyl 3-(2-amino-3-fluorophenyl)prop-2-enoate
CID 85435170
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
methyl (E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 50905551
methyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 75578261
methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate
CID 169479862
methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 70266243
methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate
CID 169479857
methyl 3-(2-hydroxy-6-methylphenyl)prop-2-enoate
CID 169478717
methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate
CID 13045462

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate (CID 155363720) is methyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate is C#Cc1cccc(F)c1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate?
The InChIKey is VBVMZQVCJLLKNN-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H9FO2/c1-3-9-5-4-6-11(13)10(9)7-8-12(14)15-2/h1,4-8H,2H3/b8-7+.
What are the key properties of methyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate?
methyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate has a molecular weight of 204.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 155363720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).