methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate

C15H8Br2FNO3 — CID 155319343

IUPACmethyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2nc(-c3ccc(Br)cc3F)oc2c1
InChIInChI=1S/C15H8Br2FNO3/c1-21-15(20)7-4-10(17)13-12(5-7)22-14(19-13)9-3-2-8(16)6-11(9)18/h2-6H,1H3
InChIKeyLMPQNGBTUCDMRS-UHFFFAOYSA-N
MW429.04 g/mol
LogP4.95
Rot. Bonds2

About methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate

methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 155319343) has the molecular formula C15H8Br2FNO3 and a molecular weight of 429.04 g/mol. Its IUPAC name is methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate
PubChem CID155319343
Molecular FormulaC15H8Br2FNO3
Molecular Weight429.04 g/mol
Exact Mass426.89
IUPAC Namemethyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2nc(-c3ccc(Br)cc3F)oc2c1
InChIInChI=1S/C15H8Br2FNO3/c1-21-15(20)7-4-10(17)13-12(5-7)22-14(19-13)9-3-2-8(16)6-11(9)18/h2-6H,1H3
InChIKeyLMPQNGBTUCDMRS-UHFFFAOYSA-N
XLogP4.95
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.04
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(4-bromo-2-fluorophenyl)-6-methyl-1,3-benzoxazole
CID 155325490
methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate
CID 138495450
methyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate
CID 138495449
ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 142682771
2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole
CID 95910359
methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate
CID 156807219
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate
CID 142682727
methyl 2-(2,4-dibromophenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 107942073
dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953717
methyl 6-bromo-8-fluoroquinoline-3-carboxylate
CID 138106125
methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate
CID 135148185
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate?
The IUPAC name of methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate (CID 155319343) is methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate is COC(=O)c1cc(Br)c2nc(-c3ccc(Br)cc3F)oc2c1.
What is the InChIKey of methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate?
The InChIKey is LMPQNGBTUCDMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2FNO3/c1-21-15(20)7-4-10(17)13-12(5-7)22-14(19-13)9-3-2-8(16)6-11(9)18/h2-6H,1H3.
What are the key properties of methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate?
methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 429.04 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 155319343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).