1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol

C23H18BrF2N3O4 — CID 90447280

IUPAC1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol
SMILESCc1nc(-c2cc(Br)ccc2-n2cc(C(C)O)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1
InChIInChI=1S/C23H18BrF2N3O4/c1-11(30)17-10-29(12(2)27-17)18-6-5-15(24)9-16(18)21-22(31-13(3)28-21)14-4-7-19-20(8-14)33-23(25,26)32-19/h4-11,30H,1-3H3
InChIKeyNFUMOSUVOWJEQL-UHFFFAOYSA-N
MW518.31 g/mol
LogP5.95
Rot. Bonds4

About 1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol

1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol (PubChem CID 90447280) has the molecular formula C23H18BrF2N3O4 and a molecular weight of 518.31 g/mol. Its IUPAC name is 1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol
PubChem CID90447280
Molecular FormulaC23H18BrF2N3O4
Molecular Weight518.31 g/mol
Exact Mass517.04
IUPAC Name1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol
SMILESCc1nc(-c2cc(Br)ccc2-n2cc(C(C)O)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1
InChIInChI=1S/C23H18BrF2N3O4/c1-11(30)17-10-29(12(2)27-17)18-6-5-15(24)9-16(18)21-22(31-13(3)28-21)14-4-7-19-20(8-14)33-23(25,26)32-19/h4-11,30H,1-3H3
InChIKeyNFUMOSUVOWJEQL-UHFFFAOYSA-N
XLogP5.95
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.31
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol?
The IUPAC name of 1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol (CID 90447280) is 1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol?
The canonical SMILES for 1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol is Cc1nc(-c2cc(Br)ccc2-n2cc(C(C)O)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1.
What is the InChIKey of 1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol?
The InChIKey is NFUMOSUVOWJEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF2N3O4/c1-11(30)17-10-29(12(2)27-17)18-6-5-15(24)9-16(18)21-22(31-13(3)28-21)14-4-7-19-20(8-14)33-23(25,26)32-19/h4-11,30H,1-3H3.
What are the key properties of 1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol?
1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol has a molecular weight of 518.31 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]ethanol is sourced from PubChem (CID 90447280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).