methyl 2,6-difluorobenzoate;tricosane

C31H54F2O2 — CID 174987111

IUPACmethyl 2,6-difluorobenzoate;tricosane
SMILESCCCCCCCCCCCCCCCCCCCCCCC.COC(=O)c1c(F)cccc1F
InChIInChI=1S/C23H48.C8H6F2O2/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-12-8(11)7-5(9)3-2-4-6(7)10/h3-23H2,1-2H3;2-4H,1H3
InChIKeyUCTVIXCPLCPTPU-UHFFFAOYSA-N
MW496.77 g/mol
LogP10.97
Rot. Bonds21

About methyl 2,6-difluorobenzoate;tricosane

methyl 2,6-difluorobenzoate;tricosane (PubChem CID 174987111) has the molecular formula C31H54F2O2 and a molecular weight of 496.77 g/mol. Its IUPAC name is methyl 2,6-difluorobenzoate;tricosane.

Molecular Properties

Compound Namemethyl 2,6-difluorobenzoate;tricosane
PubChem CID174987111
Molecular FormulaC31H54F2O2
Molecular Weight496.77 g/mol
Exact Mass496.41
IUPAC Namemethyl 2,6-difluorobenzoate;tricosane
SMILESCCCCCCCCCCCCCCCCCCCCCCC.COC(=O)c1c(F)cccc1F
InChIInChI=1S/C23H48.C8H6F2O2/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-12-8(11)7-5(9)3-2-4-6(7)10/h3-23H2,1-2H3;2-4H,1H3
InChIKeyUCTVIXCPLCPTPU-UHFFFAOYSA-N
XLogP10.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.77
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluorophenyl)octan-1-one
CID 79522078
ethyl 2,6-difluorobenzoate
CID 519631
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
methyl 2-fluoro-6-(3-hydroxy-2-propylphenoxy)benzoate
CID 10733286
2,3-difluoro-N-pentylbenzamide
CID 62649821
methyl 2-fluoro-6-(2-methylbutanoylamino)benzoate
CID 144566925
methyl 2-fluoro-6-(phenoxymethyl)benzoate
CID 150404224
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507
butan-1-amine;2,6-difluorobenzoyl chloride
CID 160883453
tridecyl 2-fluorobenzoate
CID 579690
methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate
CID 134635064
propyl 2-fluoro-6-methoxybenzoate
CID 65433073

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-difluorobenzoate;tricosane?
The IUPAC name of methyl 2,6-difluorobenzoate;tricosane (CID 174987111) is methyl 2,6-difluorobenzoate;tricosane.
What is the SMILES notation for methyl 2,6-difluorobenzoate;tricosane?
The canonical SMILES for methyl 2,6-difluorobenzoate;tricosane is CCCCCCCCCCCCCCCCCCCCCCC.COC(=O)c1c(F)cccc1F.
What is the InChIKey of methyl 2,6-difluorobenzoate;tricosane?
The InChIKey is UCTVIXCPLCPTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48.C8H6F2O2/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-12-8(11)7-5(9)3-2-4-6(7)10/h3-23H2,1-2H3;2-4H,1H3.
What are the key properties of methyl 2,6-difluorobenzoate;tricosane?
methyl 2,6-difluorobenzoate;tricosane has a molecular weight of 496.77 g/mol, XLogP of 10.97, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-difluorobenzoate;tricosane is sourced from PubChem (CID 174987111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).