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

C22H14BrF2N3O5 — CID 90447008

IUPAC1-[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
SMILESCc1nc(-c2cc(Br)ccc2-n2cc(C(=O)O)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1
InChIInChI=1S/C22H14BrF2N3O5/c1-10-26-15(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/h3-9H,1-2H3,(H,29,30)
InChIKeyXJGLXJFLLIBLFQ-UHFFFAOYSA-N
MW518.27 g/mol
LogP5.59
Rot. Bonds4

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

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 (PubChem CID 90447008) has the molecular formula C22H14BrF2N3O5 and a molecular weight of 518.27 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.

Molecular Properties

Compound Name1-[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
PubChem CID90447008
Molecular FormulaC22H14BrF2N3O5
Molecular Weight518.27 g/mol
Exact Mass517.01
IUPAC Name1-[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
SMILESCc1nc(-c2cc(Br)ccc2-n2cc(C(=O)O)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1
InChIInChI=1S/C22H14BrF2N3O5/c1-10-26-15(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/h3-9H,1-2H3,(H,29,30)
InChIKeyXJGLXJFLLIBLFQ-UHFFFAOYSA-N
XLogP5.59
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.27
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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?
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 (CID 90447008) 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.
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?
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 is 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?
The InChIKey is XJGLXJFLLIBLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF2N3O5/c1-10-26-15(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/h3-9H,1-2H3,(H,29,30).
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?
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 has a molecular weight of 518.27 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 90447008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).