4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole

C21H14BrCl2N3O2 — CID 167144166

IUPAC4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole
SMILESCc1ccc(Cl)c(-c2noc(-c3ccccc3)c2COc2cnc(Br)cn2)c1Cl
InChIInChI=1S/C21H14BrCl2N3O2/c1-12-7-8-15(23)18(19(12)24)20-14(11-28-17-10-25-16(22)9-26-17)21(29-27-20)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyFYHLOHUXLXUWLA-UHFFFAOYSA-N
MW491.17 g/mol
LogP6.76
Rot. Bonds5

About 4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole

4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole (PubChem CID 167144166) has the molecular formula C21H14BrCl2N3O2 and a molecular weight of 491.17 g/mol. Its IUPAC name is 4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole
PubChem CID167144166
Molecular FormulaC21H14BrCl2N3O2
Molecular Weight491.17 g/mol
Exact Mass488.96
IUPAC Name4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole
SMILESCc1ccc(Cl)c(-c2noc(-c3ccccc3)c2COc2cnc(Br)cn2)c1Cl
InChIInChI=1S/C21H14BrCl2N3O2/c1-12-7-8-15(23)18(19(12)24)20-14(11-28-17-10-25-16(22)9-26-17)21(29-27-20)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyFYHLOHUXLXUWLA-UHFFFAOYSA-N
XLogP6.76
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.17
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole?
The IUPAC name of 4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole (CID 167144166) is 4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole.
What is the SMILES notation for 4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole?
The canonical SMILES for 4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole is Cc1ccc(Cl)c(-c2noc(-c3ccccc3)c2COc2cnc(Br)cn2)c1Cl.
What is the InChIKey of 4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole?
The InChIKey is FYHLOHUXLXUWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrCl2N3O2/c1-12-7-8-15(23)18(19(12)24)20-14(11-28-17-10-25-16(22)9-26-17)21(29-27-20)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole?
4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole has a molecular weight of 491.17 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole is sourced from PubChem (CID 167144166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).