methyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate

C12H13FO3 — CID 58566705

IUPACmethyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate
SMILESC=C(C)Cc1c(C(=O)OC)ccc(F)c1O
InChIInChI=1S/C12H13FO3/c1-7(2)6-9-8(12(15)16-3)4-5-10(13)11(9)14/h4-5,14H,1,6H2,2-3H3
InChIKeyXMBRGCKTMGIAJA-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.44
Rot. Bonds3

About methyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate

methyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate (PubChem CID 58566705) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is methyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate
PubChem CID58566705
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Namemethyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate
SMILESC=C(C)Cc1c(C(=O)OC)ccc(F)c1O
InChIInChI=1S/C12H13FO3/c1-7(2)6-9-8(12(15)16-3)4-5-10(13)11(9)14/h4-5,14H,1,6H2,2-3H3
InChIKeyXMBRGCKTMGIAJA-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-4-prop-1-en-2-ylbenzoate
CID 171572331
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
methyl 3-fluoro-2-hydroxy-4-iodobenzoate
CID 99769876
methyl 2-fluoro-6-prop-1-en-2-ylpyridine-3-carboxylate
CID 176931220
methyl 3-cyano-4-fluoro-2-hydroxybenzoate
CID 131165349
methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841641
1-(3-fluoro-2-hydroxy-6-methylphenyl)propan-2-one
CID 84658379
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123
methyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 57257117
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate
CID 58566490

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate?
The IUPAC name of methyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate (CID 58566705) is methyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate?
The canonical SMILES for methyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate is C=C(C)Cc1c(C(=O)OC)ccc(F)c1O.
What is the InChIKey of methyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate?
The InChIKey is XMBRGCKTMGIAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-7(2)6-9-8(12(15)16-3)4-5-10(13)11(9)14/h4-5,14H,1,6H2,2-3H3.
What are the key properties of methyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate?
methyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate has a molecular weight of 224.23 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate is sourced from PubChem (CID 58566705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).