benzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate

C20H13ClF3NO3 — CID 70496188

IUPACbenzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate
SMILESCOc1c(Cl)ccc(-c2nc(C(=O)OCc3ccccc3)cc(F)c2F)c1F
InChIInChI=1S/C20H13ClF3NO3/c1-27-19-13(21)8-7-12(16(19)23)18-17(24)14(22)9-15(25-18)20(26)28-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyAKNHZMZWPDLZTH-UHFFFAOYSA-N
MW407.78 g/mol
LogP5.18
Rot. Bonds5

About benzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate

benzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate (PubChem CID 70496188) has the molecular formula C20H13ClF3NO3 and a molecular weight of 407.78 g/mol. Its IUPAC name is benzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate
PubChem CID70496188
Molecular FormulaC20H13ClF3NO3
Molecular Weight407.78 g/mol
Exact Mass407.05
IUPAC Namebenzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate
SMILESCOc1c(Cl)ccc(-c2nc(C(=O)OCc3ccccc3)cc(F)c2F)c1F
InChIInChI=1S/C20H13ClF3NO3/c1-27-19-13(21)8-7-12(16(19)23)18-17(24)14(22)9-15(25-18)20(26)28-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyAKNHZMZWPDLZTH-UHFFFAOYSA-N
XLogP5.18
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.78
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate?
The IUPAC name of benzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate (CID 70496188) is benzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate.
What is the SMILES notation for benzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate?
The canonical SMILES for benzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate is COc1c(Cl)ccc(-c2nc(C(=O)OCc3ccccc3)cc(F)c2F)c1F.
What is the InChIKey of benzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate?
The InChIKey is AKNHZMZWPDLZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO3/c1-27-19-13(21)8-7-12(16(19)23)18-17(24)14(22)9-15(25-18)20(26)28-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of benzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate?
benzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate has a molecular weight of 407.78 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate is sourced from PubChem (CID 70496188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).