1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate

C21H21F3O4 — CID 91719999

IUPAC1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H21F3O4/c1-2-3-9-14-27-19(25)16-12-7-8-13-17(16)20(26)28-18(21(22,23)24)15-10-5-4-6-11-15/h4-8,10-13,18H,2-3,9,14H2,1H3
InChIKeyWILXQYBNWBITRF-UHFFFAOYSA-N
MW394.39 g/mol
LogP5.49
Rot. Bonds8

About 1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate

1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate (PubChem CID 91719999) has the molecular formula C21H21F3O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
PubChem CID91719999
Molecular FormulaC21H21F3O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H21F3O4/c1-2-3-9-14-27-19(25)16-12-7-8-13-17(16)20(26)28-18(21(22,23)24)15-10-5-4-6-11-15/h4-8,10-13,18H,2-3,9,14H2,1H3
InChIKeyWILXQYBNWBITRF-UHFFFAOYSA-N
XLogP5.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 55.49
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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Frequently Asked Questions

What is the IUPAC name of 1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate (CID 91719999) is 1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate is CCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The InChIKey is WILXQYBNWBITRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O4/c1-2-3-9-14-27-19(25)16-12-7-8-13-17(16)20(26)28-18(21(22,23)24)15-10-5-4-6-11-15/h4-8,10-13,18H,2-3,9,14H2,1H3.
What are the key properties of 1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate has a molecular weight of 394.39 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).