methyl 2,5-difluoro-4-octoxybenzoate

C16H22F2O3 — CID 59683709

IUPACmethyl 2,5-difluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1cc(F)c(C(=O)OC)cc1F
InChIInChI=1S/C16H22F2O3/c1-3-4-5-6-7-8-9-21-15-11-13(17)12(10-14(15)18)16(19)20-2/h10-11H,3-9H2,1-2H3
InChIKeyKUBYEPPSIPAUKI-UHFFFAOYSA-N
MW300.34 g/mol
LogP4.49
Rot. Bonds9

About methyl 2,5-difluoro-4-octoxybenzoate

methyl 2,5-difluoro-4-octoxybenzoate (PubChem CID 59683709) has the molecular formula C16H22F2O3 and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 2,5-difluoro-4-octoxybenzoate.

Molecular Properties

Compound Namemethyl 2,5-difluoro-4-octoxybenzoate
PubChem CID59683709
Molecular FormulaC16H22F2O3
Molecular Weight300.34 g/mol
Exact Mass300.15
IUPAC Namemethyl 2,5-difluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1cc(F)c(C(=O)OC)cc1F
InChIInChI=1S/C16H22F2O3/c1-3-4-5-6-7-8-9-21-15-11-13(17)12(10-14(15)18)16(19)20-2/h10-11H,3-9H2,1-2H3
InChIKeyKUBYEPPSIPAUKI-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 54.49
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-octoxybenzoate
CID 59683755
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939
methyl 5-amino-2-heptoxybenzoate
CID 61306699
methyl 2-fluoro-4-(heptoxymethyl)benzoate
CID 106698328
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 5-acetyl-2-pentoxybenzoate
CID 121004853
methyl 5-ethyl-2-fluoro-4-(methoxymethoxy)benzoate
CID 67979097
methyl 3-hydroxy-2-tetradecoxybenzoate
CID 19014178
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-difluoro-4-octoxybenzoate?
The IUPAC name of methyl 2,5-difluoro-4-octoxybenzoate (CID 59683709) is methyl 2,5-difluoro-4-octoxybenzoate.
What is the SMILES notation for methyl 2,5-difluoro-4-octoxybenzoate?
The canonical SMILES for methyl 2,5-difluoro-4-octoxybenzoate is CCCCCCCCOc1cc(F)c(C(=O)OC)cc1F.
What is the InChIKey of methyl 2,5-difluoro-4-octoxybenzoate?
The InChIKey is KUBYEPPSIPAUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O3/c1-3-4-5-6-7-8-9-21-15-11-13(17)12(10-14(15)18)16(19)20-2/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 2,5-difluoro-4-octoxybenzoate?
methyl 2,5-difluoro-4-octoxybenzoate has a molecular weight of 300.34 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-difluoro-4-octoxybenzoate is sourced from PubChem (CID 59683709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).