methyl 2-but-3-en-2-yloxy-5-fluorobenzoate

C12H13FO3 — CID 170553481

IUPACmethyl 2-but-3-en-2-yloxy-5-fluorobenzoate
SMILESC=CC(C)Oc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C12H13FO3/c1-4-8(2)16-11-6-5-9(13)7-10(11)12(14)15-3/h4-8H,1H2,2-3H3
InChIKeyLRICWFYLRQOXDZ-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.57
Rot. Bonds4

About methyl 2-but-3-en-2-yloxy-5-fluorobenzoate

methyl 2-but-3-en-2-yloxy-5-fluorobenzoate (PubChem CID 170553481) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is methyl 2-but-3-en-2-yloxy-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-but-3-en-2-yloxy-5-fluorobenzoate
PubChem CID170553481
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Namemethyl 2-but-3-en-2-yloxy-5-fluorobenzoate
SMILESC=CC(C)Oc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C12H13FO3/c1-4-8(2)16-11-6-5-9(13)7-10(11)12(14)15-3/h4-8H,1H2,2-3H3
InChIKeyLRICWFYLRQOXDZ-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate
CID 118307052
methyl 5-fluoro-2-[(2S)-pent-4-en-2-yl]oxybenzoate
CID 118318794
methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate
CID 23614467
(4-fluoro-2-methoxycarbonylphenoxy)boronic acid
CID 142792846
1-(2-but-3-en-2-yloxy-5-methylphenyl)ethanone
CID 62382500
methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate
CID 130699725
ethyl 5-fluoro-2-propan-2-yloxybenzoate
CID 82551429
(1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine
CID 78936140
methyl 5-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoate
CID 68889347
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
2-bromo-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-1-one
CID 134619294

Frequently Asked Questions

What is the IUPAC name of methyl 2-but-3-en-2-yloxy-5-fluorobenzoate?
The IUPAC name of methyl 2-but-3-en-2-yloxy-5-fluorobenzoate (CID 170553481) is methyl 2-but-3-en-2-yloxy-5-fluorobenzoate.
What is the SMILES notation for methyl 2-but-3-en-2-yloxy-5-fluorobenzoate?
The canonical SMILES for methyl 2-but-3-en-2-yloxy-5-fluorobenzoate is C=CC(C)Oc1ccc(F)cc1C(=O)OC.
What is the InChIKey of methyl 2-but-3-en-2-yloxy-5-fluorobenzoate?
The InChIKey is LRICWFYLRQOXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-4-8(2)16-11-6-5-9(13)7-10(11)12(14)15-3/h4-8H,1H2,2-3H3.
What are the key properties of methyl 2-but-3-en-2-yloxy-5-fluorobenzoate?
methyl 2-but-3-en-2-yloxy-5-fluorobenzoate has a molecular weight of 224.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-but-3-en-2-yloxy-5-fluorobenzoate is sourced from PubChem (CID 170553481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).