[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]methanol

C22H16BrF2N3O4 — CID 90447274

IUPAC[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]methanol
SMILESCc1nc(-c2cc(Br)ccc2-n2cc(CO)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1
InChIInChI=1S/C22H16BrF2N3O4/c1-11-26-15(10-29)9-28(11)17-5-4-14(23)8-16(17)20-21(30-12(2)27-20)13-3-6-18-19(7-13)32-22(24,25)31-18/h3-9,29H,10H2,1-2H3
InChIKeyZVYCNOLMFVSXOK-UHFFFAOYSA-N
MW504.29 g/mol
LogP5.39
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-methylimidazol-4-yl]methanol

[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]methanol (PubChem CID 90447274) has the molecular formula C22H16BrF2N3O4 and a molecular weight of 504.29 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-methylimidazol-4-yl]methanol.

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-methylimidazol-4-yl]methanol
PubChem CID90447274
Molecular FormulaC22H16BrF2N3O4
Molecular Weight504.29 g/mol
Exact Mass503.03
IUPAC Name[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]methanol
SMILESCc1nc(-c2cc(Br)ccc2-n2cc(CO)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1
InChIInChI=1S/C22H16BrF2N3O4/c1-11-26-15(10-29)9-28(11)17-5-4-14(23)8-16(17)20-21(30-12(2)27-20)13-3-6-18-19(7-13)32-22(24,25)31-18/h3-9,29H,10H2,1-2H3
InChIKeyZVYCNOLMFVSXOK-UHFFFAOYSA-N
XLogP5.39
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.29
LogP ≤ 55.39
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-methylimidazol-4-yl]methanol?
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-methylimidazol-4-yl]methanol (CID 90447274) is [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]methanol.
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-methylimidazol-4-yl]methanol?
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-methylimidazol-4-yl]methanol is Cc1nc(-c2cc(Br)ccc2-n2cc(CO)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-methylimidazol-4-yl]methanol?
The InChIKey is ZVYCNOLMFVSXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF2N3O4/c1-11-26-15(10-29)9-28(11)17-5-4-14(23)8-16(17)20-21(30-12(2)27-20)13-3-6-18-19(7-13)32-22(24,25)31-18/h3-9,29H,10H2,1-2H3.
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-methylimidazol-4-yl]methanol?
[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]methanol has a molecular weight of 504.29 g/mol, XLogP of 5.39, 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-methylimidazol-4-yl]methanol is sourced from PubChem (CID 90447274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).