methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate

C12H13FO3 — CID 58566490

IUPACmethyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate
SMILESC=C(C)COc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C12H13FO3/c1-8(2)7-16-11-6-9(12(14)15-3)4-5-10(11)13/h4-6H,1,7H2,2-3H3
InChIKeyHYWZKTVPOXMLBB-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.57
Rot. Bonds4

About methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate

methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate (PubChem CID 58566490) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate
PubChem CID58566490
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Namemethyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate
SMILESC=C(C)COc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C12H13FO3/c1-8(2)7-16-11-6-9(12(14)15-3)4-5-10(11)13/h4-6H,1,7H2,2-3H3
InChIKeyHYWZKTVPOXMLBB-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 4-fluoro-3-prop-2-enoxybenzoate
CID 67441936
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123
methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate
CID 89468662
(2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid
CID 150848396
methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate
CID 122622859
2-(2,2-dimethylpropoxy)-1-fluoro-4-prop-1-en-2-ylbenzene
CID 145227479
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 3-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 71089392
methyl 5-ethoxy-2-(2-methylprop-2-enoxy)benzoate
CID 58566599
1-(2-fluoro-5-methylphenoxy)propan-2-one
CID 64855614
1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone
CID 84712348

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate?
The IUPAC name of methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate (CID 58566490) is methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate.
What is the SMILES notation for methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate?
The canonical SMILES for methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate is C=C(C)COc1cc(C(=O)OC)ccc1F.
What is the InChIKey of methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate?
The InChIKey is HYWZKTVPOXMLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-8(2)7-16-11-6-9(12(14)15-3)4-5-10(11)13/h4-6H,1,7H2,2-3H3.
What are the key properties of methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate?
methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate 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 4-fluoro-3-(2-methylprop-2-enoxy)benzoate is sourced from PubChem (CID 58566490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).