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

C21H20F4O4 — CID 91727150

IUPAC4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-pentyl benzene-1,4-dicarboxylate
SMILESCCCCCOC(=O)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C21H20F4O4/c1-2-3-4-12-28-19(26)14-8-10-15(11-9-14)20(27)29-13-16-17(21(23,24)25)6-5-7-18(16)22/h5-11H,2-4,12-13H2,1H3
InChIKeyBNTSHEVYPHYCEQ-UHFFFAOYSA-N
MW412.38 g/mol
LogP5.55
Rot. Bonds8

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

4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-pentyl benzene-1,4-dicarboxylate (PubChem CID 91727150) has the molecular formula C21H20F4O4 and a molecular weight of 412.38 g/mol. Its IUPAC name is 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-pentyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-pentyl benzene-1,4-dicarboxylate
PubChem CID91727150
Molecular FormulaC21H20F4O4
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-pentyl benzene-1,4-dicarboxylate
SMILESCCCCCOC(=O)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C21H20F4O4/c1-2-3-4-12-28-19(26)14-8-10-15(11-9-14)20(27)29-13-16-17(21(23,24)25)6-5-7-18(16)22/h5-11H,2-4,12-13H2,1H3
InChIKeyBNTSHEVYPHYCEQ-UHFFFAOYSA-N
XLogP5.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-pentyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-pentyl benzene-1,4-dicarboxylate (CID 91727150) is 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-pentyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-pentyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-pentyl benzene-1,4-dicarboxylate is CCCCCOC(=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-pentyl benzene-1,4-dicarboxylate?
The InChIKey is BNTSHEVYPHYCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4O4/c1-2-3-4-12-28-19(26)14-8-10-15(11-9-14)20(27)29-13-16-17(21(23,24)25)6-5-7-18(16)22/h5-11H,2-4,12-13H2,1H3.
What are the key properties of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-pentyl benzene-1,4-dicarboxylate?
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-pentyl benzene-1,4-dicarboxylate has a molecular weight of 412.38 g/mol, XLogP of 5.55, 8 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-pentyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91727150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).