4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate

C22H22F4O4 — CID 91738377

IUPAC4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)Oc2cccc(C(F)(F)F)c2F)cc1
InChIInChI=1S/C22H22F4O4/c1-2-3-4-5-6-14-29-20(27)15-10-12-16(13-11-15)21(28)30-18-9-7-8-17(19(18)23)22(24,25)26/h7-13H,2-6,14H2,1H3
InChIKeyGEYKFYHWWVYHQS-UHFFFAOYSA-N
MW426.41 g/mol
LogP6.19
Rot. Bonds9

About 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate

4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate (PubChem CID 91738377) has the molecular formula C22H22F4O4 and a molecular weight of 426.41 g/mol. Its IUPAC name is 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate
PubChem CID91738377
Molecular FormulaC22H22F4O4
Molecular Weight426.41 g/mol
Exact Mass426.15
IUPAC Name4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)Oc2cccc(C(F)(F)F)c2F)cc1
InChIInChI=1S/C22H22F4O4/c1-2-3-4-5-6-14-29-20(27)15-10-12-16(13-11-15)21(28)30-18-9-7-8-17(19(18)23)22(24,25)26/h7-13H,2-6,14H2,1H3
InChIKeyGEYKFYHWWVYHQS-UHFFFAOYSA-N
XLogP6.19
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 ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-propyl benzene-1,4-dicarboxylate
CID 91730797
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-nonyl 2,2-diethylpropanedioate
CID 91705355
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate
CID 91705976
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
hexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839705
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
heptyl 3,4-bis(trifluoromethyl)benzoate
CID 139714236

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate (CID 91738377) is 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate is CCCCCCCOC(=O)c1ccc(C(=O)Oc2cccc(C(F)(F)F)c2F)cc1.
What is the InChIKey of 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate?
The InChIKey is GEYKFYHWWVYHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4O4/c1-2-3-4-5-6-14-29-20(27)15-10-12-16(13-11-15)21(28)30-18-9-7-8-17(19(18)23)22(24,25)26/h7-13H,2-6,14H2,1H3.
What are the key properties of 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate?
4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate has a molecular weight of 426.41 g/mol, XLogP of 6.19, 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-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91738377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).