methyl 2-fluoro-4-(heptoxymethyl)benzoate

C16H23FO3 — CID 106698328

IUPACmethyl 2-fluoro-4-(heptoxymethyl)benzoate
SMILESCCCCCCCOCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C16H23FO3/c1-3-4-5-6-7-10-20-12-13-8-9-14(15(17)11-13)16(18)19-2/h8-9,11H,3-7,10,12H2,1-2H3
InChIKeyAQPSDILENWTTNC-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.10
Rot. Bonds9

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

methyl 2-fluoro-4-(heptoxymethyl)benzoate (PubChem CID 106698328) has the molecular formula C16H23FO3 and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 2-fluoro-4-(heptoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-(heptoxymethyl)benzoate
PubChem CID106698328
Molecular FormulaC16H23FO3
Molecular Weight282.36 g/mol
Exact Mass282.16
IUPAC Namemethyl 2-fluoro-4-(heptoxymethyl)benzoate
SMILESCCCCCCCOCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C16H23FO3/c1-3-4-5-6-7-10-20-12-13-8-9-14(15(17)11-13)16(18)19-2/h8-9,11H,3-7,10,12H2,1-2H3
InChIKeyAQPSDILENWTTNC-UHFFFAOYSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.10
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

2-fluoro-4-(pentoxymethyl)benzoic acid
CID 106698387
methyl 2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoate
CID 106698538
methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate
CID 106698337
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
2-fluoro-5-(heptoxymethyl)benzoic acid
CID 114012263
methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
CID 106698296
methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate
CID 107746201
2-fluoro-4-(propoxymethyl)benzoic acid
CID 18913749
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
CID 106698392
2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 106698537
methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749211
methyl 2,5-difluoro-4-octoxybenzoate
CID 59683709

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-(heptoxymethyl)benzoate?
The IUPAC name of methyl 2-fluoro-4-(heptoxymethyl)benzoate (CID 106698328) is methyl 2-fluoro-4-(heptoxymethyl)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-(heptoxymethyl)benzoate?
The canonical SMILES for methyl 2-fluoro-4-(heptoxymethyl)benzoate is CCCCCCCOCc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-fluoro-4-(heptoxymethyl)benzoate?
The InChIKey is AQPSDILENWTTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO3/c1-3-4-5-6-7-10-20-12-13-8-9-14(15(17)11-13)16(18)19-2/h8-9,11H,3-7,10,12H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-(heptoxymethyl)benzoate?
methyl 2-fluoro-4-(heptoxymethyl)benzoate has a molecular weight of 282.36 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-(heptoxymethyl)benzoate is sourced from PubChem (CID 106698328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).