6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate

C16H13ClFNO4 — CID 94335522

IUPAC6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)O[C@H](C)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H13ClFNO4/c1-9(10-6-7-12(18)11(17)8-10)23-16(21)14-5-3-4-13(19-14)15(20)22-2/h3-9H,1-2H3/t9-/m1/s1
InChIKeyWDZJEUHSAPYBEZ-SECBINFHSA-N
MW337.73 g/mol
LogP3.58
Rot. Bonds4

About 6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate

6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate (PubChem CID 94335522) has the molecular formula C16H13ClFNO4 and a molecular weight of 337.73 g/mol. Its IUPAC name is 6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate
PubChem CID94335522
Molecular FormulaC16H13ClFNO4
Molecular Weight337.73 g/mol
Exact Mass337.05
IUPAC Name6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)O[C@H](C)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H13ClFNO4/c1-9(10-6-7-12(18)11(17)8-10)23-16(21)14-5-3-4-13(19-14)15(20)22-2/h3-9H,1-2H3/t9-/m1/s1
InChIKeyWDZJEUHSAPYBEZ-SECBINFHSA-N
XLogP3.58
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 53.58
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-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 23674081
Sodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate
CID 23678676
Sodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 23690263
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
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

Frequently Asked Questions

What is the IUPAC name of 6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate?
The IUPAC name of 6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate (CID 94335522) is 6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate.
What is the SMILES notation for 6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate?
The canonical SMILES for 6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate is COC(=O)c1cccc(C(=O)O[C@H](C)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate?
The InChIKey is WDZJEUHSAPYBEZ-SECBINFHSA-N. The full InChI is InChI=1S/C16H13ClFNO4/c1-9(10-6-7-12(18)11(17)8-10)23-16(21)14-5-3-4-13(19-14)15(20)22-2/h3-9H,1-2H3/t9-/m1/s1.
What are the key properties of 6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate?
6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate has a molecular weight of 337.73 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate is sourced from PubChem (CID 94335522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).