bis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate

C21H13Cl2F2NO4 — CID 3925048

IUPACbis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1cccc(C(=O)OCc2c(F)cccc2Cl)n1
InChIInChI=1S/C21H13Cl2F2NO4/c22-14-4-1-6-16(24)12(14)10-29-20(27)18-8-3-9-19(26-18)21(28)30-11-13-15(23)5-2-7-17(13)25/h1-9H,10-11H2
InChIKeyJSEACNHEEJMDAK-UHFFFAOYSA-N
MW452.24 g/mol
LogP5.38
Rot. Bonds6

About bis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate

bis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate (PubChem CID 3925048) has the molecular formula C21H13Cl2F2NO4 and a molecular weight of 452.24 g/mol. Its IUPAC name is bis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate
PubChem CID3925048
Molecular FormulaC21H13Cl2F2NO4
Molecular Weight452.24 g/mol
Exact Mass451.02
IUPAC Namebis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1cccc(C(=O)OCc2c(F)cccc2Cl)n1
InChIInChI=1S/C21H13Cl2F2NO4/c22-14-4-1-6-16(24)12(14)10-29-20(27)18-8-3-9-19(26-18)21(28)30-11-13-15(23)5-2-7-17(13)25/h1-9H,10-11H2
InChIKeyJSEACNHEEJMDAK-UHFFFAOYSA-N
XLogP5.38
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.24
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Chloro-4-fluorobenzyl picolinate
CID 2214206
Sodium 6-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 23696680
2,6-Dimethyl 4-chloropyridine-2,6-dicarboxylate
CID 237845
2,6-Diethyl 4-chloropyridine-2,6-dicarboxylate
CID 296447
(2,6-Dichlorophenyl)methyl pyridine-2-carboxylate
CID 943516
(4-Fluorophenyl)methyl quinoline-2-carboxylate
CID 2400148
[2-(2-Chlorophenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351819
2-(4-Methylphenyl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 2339712
1-(4-Methylphenyl)-1-oxopropan-2-yl 3,6-dichloropyridine-2-carboxylate
CID 24817075
Ethyl 4-chloroquinoline-2-carboxylate
CID 269156
Isobutyl 2-phenylethyl 2,6-pyridinedicarboxylate
CID 91703257
Ethyl 6-chloro-4-phenylselanylquinoline-2-carboxylate
CID 156019239

Frequently Asked Questions

What is the IUPAC name of bis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate?
The IUPAC name of bis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate (CID 3925048) is bis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate?
The canonical SMILES for bis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate is O=C(OCc1c(F)cccc1Cl)c1cccc(C(=O)OCc2c(F)cccc2Cl)n1.
What is the InChIKey of bis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate?
The InChIKey is JSEACNHEEJMDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F2NO4/c22-14-4-1-6-16(24)12(14)10-29-20(27)18-8-3-9-19(26-18)21(28)30-11-13-15(23)5-2-7-17(13)25/h1-9H,10-11H2.
What are the key properties of bis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate?
bis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate has a molecular weight of 452.24 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 3925048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).