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

C20H18F4O4 — CID 91727144

IUPAC1-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
SMILESCC(C)COC(=O)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C20H18F4O4/c1-12(2)10-27-18(25)13-6-8-14(9-7-13)19(26)28-11-15-16(20(22,23)24)4-3-5-17(15)21/h3-9,12H,10-11H2,1-2H3
InChIKeyAYOMEMHRFOATOW-UHFFFAOYSA-N
MW398.35 g/mol
LogP5.01
Rot. Bonds6

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

1-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate (PubChem CID 91727144) has the molecular formula C20H18F4O4 and a molecular weight of 398.35 g/mol. Its IUPAC name is 1-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
PubChem CID91727144
Molecular FormulaC20H18F4O4
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC Name1-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
SMILESCC(C)COC(=O)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C20H18F4O4/c1-12(2)10-27-18(25)13-6-8-14(9-7-13)19(26)28-11-15-16(20(22,23)24)4-3-5-17(15)21/h3-9,12H,10-11H2,1-2H3
InChIKeyAYOMEMHRFOATOW-UHFFFAOYSA-N
XLogP5.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.35
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dibutyl Phthalate
CID 3026
Diisobutyl phthalate
CID 6782
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Butyl Benzyl Phthalate
CID 2347
Dipentyl phthalate
CID 8561
Di(2-ethylhexyl) phthalate
CID 8343
Diisononyl phthalate
CID 590836
Dihexyl phthalate
CID 6786
1,2-Benzenedicarboxylic acid, diisoheptyl ester
CID 591200
Di-(2-ethylhexyl) terephthalate
CID 22932
Dinonyl phthalate
CID 6787

Frequently Asked Questions

What is the IUPAC name of 1-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate (CID 91727144) is 1-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate is CC(C)COC(=O)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1.
What is the InChIKey of 1-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate?
The InChIKey is AYOMEMHRFOATOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4O4/c1-12(2)10-27-18(25)13-6-8-14(9-7-13)19(26)28-11-15-16(20(22,23)24)4-3-5-17(15)21/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 1-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate?
1-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate has a molecular weight of 398.35 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91727144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).