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

C23H25F3O4 — CID 91720342

IUPAC1-O-heptyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H25F3O4/c1-2-3-4-5-11-16-29-21(27)18-14-9-10-15-19(18)22(28)30-20(23(24,25)26)17-12-7-6-8-13-17/h6-10,12-15,20H,2-5,11,16H2,1H3
InChIKeyNTPFVQPFDBJYQG-UHFFFAOYSA-N
MW422.44 g/mol
LogP6.27
Rot. Bonds10

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

1-O-heptyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate (PubChem CID 91720342) has the molecular formula C23H25F3O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-O-heptyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
PubChem CID91720342
Molecular FormulaC23H25F3O4
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name1-O-heptyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H25F3O4/c1-2-3-4-5-11-16-29-21(27)18-14-9-10-15-19(18)22(28)30-20(23(24,25)26)17-12-7-6-8-13-17/h6-10,12-15,20H,2-5,11,16H2,1H3
InChIKeyNTPFVQPFDBJYQG-UHFFFAOYSA-N
XLogP6.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 56.27
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-heptyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-heptyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate (CID 91720342) is 1-O-heptyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-heptyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate is CCCCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-O-heptyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The InChIKey is NTPFVQPFDBJYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O4/c1-2-3-4-5-11-16-29-21(27)18-14-9-10-15-19(18)22(28)30-20(23(24,25)26)17-12-7-6-8-13-17/h6-10,12-15,20H,2-5,11,16H2,1H3.
What are the key properties of 1-O-heptyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
1-O-heptyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate has a molecular weight of 422.44 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).