4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate

C22H22F4O4 — CID 91727148

IUPAC4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C22H22F4O4/c1-2-3-4-5-13-29-20(27)15-9-11-16(12-10-15)21(28)30-14-17-18(22(24,25)26)7-6-8-19(17)23/h6-12H,2-5,13-14H2,1H3
InChIKeySQSDPDIROVSCDN-UHFFFAOYSA-N
MW426.41 g/mol
LogP5.94
Rot. Bonds9

About 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate

4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate (PubChem CID 91727148) has the molecular formula C22H22F4O4 and a molecular weight of 426.41 g/mol. Its IUPAC name is 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate
PubChem CID91727148
Molecular FormulaC22H22F4O4
Molecular Weight426.41 g/mol
Exact Mass426.15
IUPAC Name4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C22H22F4O4/c1-2-3-4-5-13-29-20(27)15-9-11-16(12-10-15)21(28)30-14-17-18(22(24,25)26)7-6-8-19(17)23/h6-12H,2-5,13-14H2,1H3
InChIKeySQSDPDIROVSCDN-UHFFFAOYSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.41
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dibutyl Phthalate
CID 3026
Diisobutyl phthalate
CID 6782
di-N-Octyl Phthalate
CID 8346
Butyl Benzyl Phthalate
CID 2347
Dipentyl phthalate
CID 8561
Di(2-ethylhexyl) phthalate
CID 8343
Dipropyl phthalate
CID 8559
Dihexyl phthalate
CID 6786
1,2-Benzenedicarboxylic acid, diisoheptyl ester
CID 591200
Di-(2-ethylhexyl) terephthalate
CID 22932
Phenethyl Benzoate
CID 7194
Dinonyl phthalate
CID 6787

Frequently Asked Questions

What is the IUPAC name of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate (CID 91727148) is 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate is CCCCCCOC(=O)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1.
What is the InChIKey of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate?
The InChIKey is SQSDPDIROVSCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4O4/c1-2-3-4-5-13-29-20(27)15-9-11-16(12-10-15)21(28)30-14-17-18(22(24,25)26)7-6-8-19(17)23/h6-12H,2-5,13-14H2,1H3.
What are the key properties of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate?
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate has a molecular weight of 426.41 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-hexyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91727148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).