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

C19H16F4O4 — CID 91727018

IUPAC4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C19H16F4O4/c1-2-10-26-17(24)12-6-8-13(9-7-12)18(25)27-11-14-15(19(21,22)23)4-3-5-16(14)20/h3-9H,2,10-11H2,1H3
InChIKeyDTQSTEKYSSRZKH-UHFFFAOYSA-N
MW384.33 g/mol
LogP4.77
Rot. Bonds6

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

4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl benzene-1,4-dicarboxylate (PubChem CID 91727018) has the molecular formula C19H16F4O4 and a molecular weight of 384.33 g/mol. Its IUPAC name is 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl benzene-1,4-dicarboxylate
PubChem CID91727018
Molecular FormulaC19H16F4O4
Molecular Weight384.33 g/mol
Exact Mass384.10
IUPAC Name4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C19H16F4O4/c1-2-10-26-17(24)12-6-8-13(9-7-12)18(25)27-11-14-15(19(21,22)23)4-3-5-16(14)20/h3-9H,2,10-11H2,1H3
InChIKeyDTQSTEKYSSRZKH-UHFFFAOYSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.77
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
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-propyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl benzene-1,4-dicarboxylate (CID 91727018) is 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl benzene-1,4-dicarboxylate is CCCOC(=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-propyl benzene-1,4-dicarboxylate?
The InChIKey is DTQSTEKYSSRZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4O4/c1-2-10-26-17(24)12-6-8-13(9-7-12)18(25)27-11-14-15(19(21,22)23)4-3-5-16(14)20/h3-9H,2,10-11H2,1H3.
What are the key properties of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl benzene-1,4-dicarboxylate?
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl benzene-1,4-dicarboxylate has a molecular weight of 384.33 g/mol, XLogP of 4.77, 6 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-propyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91727018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).