methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate

C15H21FO3 — CID 106698337

IUPACmethyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate
SMILESCOC(=O)c1ccc(COCCCC(C)C)cc1F
InChIInChI=1S/C15H21FO3/c1-11(2)5-4-8-19-10-12-6-7-13(14(16)9-12)15(17)18-3/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyTWMYNBOOEWXAAM-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.57
Rot. Bonds7

About methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate

methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate (PubChem CID 106698337) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate
PubChem CID106698337
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Namemethyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate
SMILESCOC(=O)c1ccc(COCCCC(C)C)cc1F
InChIInChI=1S/C15H21FO3/c1-11(2)5-4-8-19-10-12-6-7-13(14(16)9-12)15(17)18-3/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyTWMYNBOOEWXAAM-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
CID 106698296
methyl 2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoate
CID 106698538
methyl 2-fluoro-4-(heptoxymethyl)benzoate
CID 106698328
methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 106700083
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
CID 106698392
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 106698537
2-fluoro-4-(pentoxymethyl)benzoic acid
CID 106698387
methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 106699905
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
methyl 2-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 103749344
methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
CID 113254568

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate?
The IUPAC name of methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate (CID 106698337) is methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate?
The canonical SMILES for methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate is COC(=O)c1ccc(COCCCC(C)C)cc1F.
What is the InChIKey of methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate?
The InChIKey is TWMYNBOOEWXAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3/c1-11(2)5-4-8-19-10-12-6-7-13(14(16)9-12)15(17)18-3/h6-7,9,11H,4-5,8,10H2,1-3H3.
What are the key properties of methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate?
methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate has a molecular weight of 268.33 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate is sourced from PubChem (CID 106698337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).