methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate

C16H11BrClFN2O3 — CID 68861099

IUPACmethyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc2c(C)noc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C16H11BrClFN2O3/c1-7-9-6-10(16(22)23-2)14(13(19)15(9)24-21-7)20-12-4-3-8(17)5-11(12)18/h3-6,20H,1-2H3
InChIKeyGCCZOHAHHWPFFU-UHFFFAOYSA-N
MW413.63 g/mol
LogP5.22
Rot. Bonds3

About methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate

methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate (PubChem CID 68861099) has the molecular formula C16H11BrClFN2O3 and a molecular weight of 413.63 g/mol. Its IUPAC name is methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate
PubChem CID68861099
Molecular FormulaC16H11BrClFN2O3
Molecular Weight413.63 g/mol
Exact Mass411.96
IUPAC Namemethyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc2c(C)noc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C16H11BrClFN2O3/c1-7-9-6-10(16(22)23-2)14(13(19)15(9)24-21-7)20-12-4-3-8(17)5-11(12)18/h3-6,20H,1-2H3
InChIKeyGCCZOHAHHWPFFU-UHFFFAOYSA-N
XLogP5.22
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate?
The IUPAC name of methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate (CID 68861099) is methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate is COC(=O)c1cc2c(C)noc2c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate?
The InChIKey is GCCZOHAHHWPFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClFN2O3/c1-7-9-6-10(16(22)23-2)14(13(19)15(9)24-21-7)20-12-4-3-8(17)5-11(12)18/h3-6,20H,1-2H3.
What are the key properties of methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate?
methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate has a molecular weight of 413.63 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylate is sourced from PubChem (CID 68861099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).