6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate

C19H19ClFNO4 — CID 91704036

IUPAC6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate
SMILESCCCCCCOC(=O)c1cccc(C(=O)Oc2c(F)cccc2Cl)n1
InChIInChI=1S/C19H19ClFNO4/c1-2-3-4-5-12-25-18(23)15-10-7-11-16(22-15)19(24)26-17-13(20)8-6-9-14(17)21/h6-11H,2-5,12H2,1H3
InChIKeyVJWCAUYOIIAIDF-UHFFFAOYSA-N
MW379.82 g/mol
LogP4.83
Rot. Bonds8

About 6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate

6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate (PubChem CID 91704036) has the molecular formula C19H19ClFNO4 and a molecular weight of 379.82 g/mol. Its IUPAC name is 6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate
PubChem CID91704036
Molecular FormulaC19H19ClFNO4
Molecular Weight379.82 g/mol
Exact Mass379.10
IUPAC Name6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate
SMILESCCCCCCOC(=O)c1cccc(C(=O)Oc2c(F)cccc2Cl)n1
InChIInChI=1S/C19H19ClFNO4/c1-2-3-4-5-12-25-18(23)15-10-7-11-16(22-15)19(24)26-17-13(20)8-6-9-14(17)21/h6-11H,2-5,12H2,1H3
InChIKeyVJWCAUYOIIAIDF-UHFFFAOYSA-N
XLogP4.83
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709085
6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91724902
6-O-(2,2-dimethylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91724904
6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate
CID 91712367
6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91725058
2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate
CID 91725100
2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710093
6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate
CID 91724925

Frequently Asked Questions

What is the IUPAC name of 6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate?
The IUPAC name of 6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate (CID 91704036) is 6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate.
What is the SMILES notation for 6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate?
The canonical SMILES for 6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate is CCCCCCOC(=O)c1cccc(C(=O)Oc2c(F)cccc2Cl)n1.
What is the InChIKey of 6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate?
The InChIKey is VJWCAUYOIIAIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO4/c1-2-3-4-5-12-25-18(23)15-10-7-11-16(22-15)19(24)26-17-13(20)8-6-9-14(17)21/h6-11H,2-5,12H2,1H3.
What are the key properties of 6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate?
6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate has a molecular weight of 379.82 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate is sourced from PubChem (CID 91704036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).