1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane

C47H36Br2F4N6O10 — CID 157190924

About 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane

1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane (PubChem CID 157190924) has the molecular formula C47H36Br2F4N6O10 and a molecular weight of 1080.64 g/mol. Its IUPAC name is 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane.

Molecular Properties

• Compound Name: 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane
• PubChem CID: 157190924
• Molecular Formula: C47H36Br2F4N6O10
• Molecular Weight: 1080.64 g/mol
• Exact Mass: 1078.08
• IUPAC Name: 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane
• SMILES: C.CCOC(=O)c1cn(-c2ccc(Br)cc2-c2nc(C)oc2-c2ccc3c(c2)OC(F)(F)O3)c(C)n1.Cc1nc(-c2cc(Br)ccc2-n2cc(C(=O)O)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1
• InChI: InChI=1S/C24H18BrF2N3O5.C22H14BrF2N3O5.CH4/c1-4-32-23(31)17-11-30(12(2)28-17)18-7-6-15(25)10-16(18)21-22(33-13(3)29-21)14-5-8-19-20(9-14)35-24(26,27)34-19;1-10-26-15(21(29)30)9-28(10)16-5-4-13(23)8-14(16)19-20(31-11(2)27-19)12-3-6-17-18(7-12)33-22(24,25)32-17;/h5-11H,4H2,1-3H3;3-9H,1-2H3,(H,29,30);1H4
• InChIKey: APRLMIUQVLSRGO-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 188.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.64
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane?

The IUPAC name of 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane (CID 157190924) is 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane.

What is the SMILES notation for 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane?

The canonical SMILES for 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane is C.CCOC(=O)c1cn(-c2ccc(Br)cc2-c2nc(C)oc2-c2ccc3c(c2)OC(F)(F)O3)c(C)n1.Cc1nc(-c2cc(Br)ccc2-n2cc(C(=O)O)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1.

What is the InChIKey of 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane?

The InChIKey is APRLMIUQVLSRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrF2N3O5.C22H14BrF2N3O5.CH4/c1-4-32-23(31)17-11-30(12(2)28-17)18-7-6-15(25)10-16(18)21-22(33-13(3)29-21)14-5-8-19-20(9-14)35-24(26,27)34-19;1-10-26-15(21(29)30)9-28(10)16-5-4-13(23)8-14(16)19-20(31-11(2)27-19)12-3-6-17-18(7-12)33-22(24,25)32-17;/h5-11H,4H2,1-3H3;3-9H,1-2H3,(H,29,30);1H4.

What are the key properties of 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane?

1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane has a molecular weight of 1080.64 g/mol, XLogP of 12.30, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane is sourced from PubChem (CID 157190924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).