bis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate

C21H15Cl2NO4 — CID 18225847

IUPACbis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate
SMILESO=C(OCc1cccc(Cl)c1)c1cccc(C(=O)OCc2cccc(Cl)c2)n1
InChIInChI=1S/C21H15Cl2NO4/c22-16-6-1-4-14(10-16)12-27-20(25)18-8-3-9-19(24-18)21(26)28-13-15-5-2-7-17(23)11-15/h1-11H,12-13H2
InChIKeyAVDNSWQOFQFUBT-UHFFFAOYSA-N
MW416.26 g/mol
LogP5.10
Rot. Bonds6

About bis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate

bis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate (PubChem CID 18225847) has the molecular formula C21H15Cl2NO4 and a molecular weight of 416.26 g/mol. Its IUPAC name is bis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate
PubChem CID18225847
Molecular FormulaC21H15Cl2NO4
Molecular Weight416.26 g/mol
Exact Mass415.04
IUPAC Namebis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate
SMILESO=C(OCc1cccc(Cl)c1)c1cccc(C(=O)OCc2cccc(Cl)c2)n1
InChIInChI=1S/C21H15Cl2NO4/c22-16-6-1-4-14(10-16)12-27-20(25)18-8-3-9-19(24-18)21(26)28-13-15-5-2-7-17(23)11-15/h1-11H,12-13H2
InChIKeyAVDNSWQOFQFUBT-UHFFFAOYSA-N
XLogP5.10
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.26
LogP ≤ 55.10
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-[(4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 23662249
Sodium 6-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 23664959
Sodium 6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 23694419
Sodium 6-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 23696971
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
[2-(2-Chlorophenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351819
Sodium 6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxylate
CID 44449009
5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]-6-methylpyridine-2-carboxylic acid
CID 168268886
2-(4-Methylphenyl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 2339712

Frequently Asked Questions

What is the IUPAC name of bis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate?
The IUPAC name of bis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate (CID 18225847) is bis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate?
The canonical SMILES for bis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate is O=C(OCc1cccc(Cl)c1)c1cccc(C(=O)OCc2cccc(Cl)c2)n1.
What is the InChIKey of bis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate?
The InChIKey is AVDNSWQOFQFUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO4/c22-16-6-1-4-14(10-16)12-27-20(25)18-8-3-9-19(24-18)21(26)28-13-15-5-2-7-17(23)11-15/h1-11H,12-13H2.
What are the key properties of bis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate?
bis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate has a molecular weight of 416.26 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 18225847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).