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

C18H14F4O4 — CID 91730797

IUPAC4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)Oc2cccc(C(F)(F)F)c2F)cc1
InChIInChI=1S/C18H14F4O4/c1-2-10-25-16(23)11-6-8-12(9-7-11)17(24)26-14-5-3-4-13(15(14)19)18(20,21)22/h3-9H,2,10H2,1H3
InChIKeyPIUWDMJEARXIIN-UHFFFAOYSA-N
MW370.30 g/mol
LogP4.63
Rot. Bonds5

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

4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-propyl benzene-1,4-dicarboxylate (PubChem CID 91730797) has the molecular formula C18H14F4O4 and a molecular weight of 370.30 g/mol. Its IUPAC name is 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-propyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-propyl benzene-1,4-dicarboxylate
PubChem CID91730797
Molecular FormulaC18H14F4O4
Molecular Weight370.30 g/mol
Exact Mass370.08
IUPAC Name4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)Oc2cccc(C(F)(F)F)c2F)cc1
InChIInChI=1S/C18H14F4O4/c1-2-10-25-16(23)11-6-8-12(9-7-11)17(24)26-14-5-3-4-13(15(14)19)18(20,21)22/h3-9H,2,10H2,1H3
InChIKeyPIUWDMJEARXIIN-UHFFFAOYSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738377
propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate
CID 139980831
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
[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 91695328
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
CID 139710752
propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate
CID 139980821
3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730781
1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91730810
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-propyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-propyl benzene-1,4-dicarboxylate (CID 91730797) is 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-propyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-propyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-propyl benzene-1,4-dicarboxylate is CCCOC(=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-propyl benzene-1,4-dicarboxylate?
The InChIKey is PIUWDMJEARXIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4O4/c1-2-10-25-16(23)11-6-8-12(9-7-11)17(24)26-14-5-3-4-13(15(14)19)18(20,21)22/h3-9H,2,10H2,1H3.
What are the key properties of 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-propyl benzene-1,4-dicarboxylate?
4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-propyl benzene-1,4-dicarboxylate has a molecular weight of 370.30 g/mol, XLogP of 4.63, 5 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-propyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91730797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).