phenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate

C20H15BrFNO3 — CID 51350564

IUPACphenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate
SMILESCc1c(F)nc(Br)c(OCc2ccccc2)c1C(=O)Oc1ccccc1
InChIInChI=1S/C20H15BrFNO3/c1-13-16(20(24)26-15-10-6-3-7-11-15)17(18(21)23-19(13)22)25-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3
InChIKeyKBRFBVXVJBPYRT-UHFFFAOYSA-N
MW416.25 g/mol
LogP5.09
Rot. Bonds5

About phenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate

phenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate (PubChem CID 51350564) has the molecular formula C20H15BrFNO3 and a molecular weight of 416.25 g/mol. Its IUPAC name is phenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate.

Molecular Properties

Compound Namephenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate
PubChem CID51350564
Molecular FormulaC20H15BrFNO3
Molecular Weight416.25 g/mol
Exact Mass415.02
IUPAC Namephenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate
SMILESCc1c(F)nc(Br)c(OCc2ccccc2)c1C(=O)Oc1ccccc1
InChIInChI=1S/C20H15BrFNO3/c1-13-16(20(24)26-15-10-6-3-7-11-15)17(18(21)23-19(13)22)25-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3
InChIKeyKBRFBVXVJBPYRT-UHFFFAOYSA-N
XLogP5.09
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.25
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate?
The IUPAC name of phenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate (CID 51350564) is phenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate.
What is the SMILES notation for phenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate?
The canonical SMILES for phenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate is Cc1c(F)nc(Br)c(OCc2ccccc2)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate?
The InChIKey is KBRFBVXVJBPYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFNO3/c1-13-16(20(24)26-15-10-6-3-7-11-15)17(18(21)23-19(13)22)25-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3.
What are the key properties of phenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate?
phenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate has a molecular weight of 416.25 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate is sourced from PubChem (CID 51350564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).