3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide

C21H19BrF2N2O6 — CID 70980098

IUPAC3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
SMILESCOCCOc1ccc(-c2nc(C(O)COc3ccc(F)c(C(N)=O)c3F)oc2Br)cc1
InChIInChI=1S/C21H19BrF2N2O6/c1-29-8-9-30-12-4-2-11(3-5-12)18-19(22)32-21(26-18)14(27)10-31-15-7-6-13(23)16(17(15)24)20(25)28/h2-7,14,27H,8-10H2,1H3,(H2,25,28)
InChIKeyMFGYCINUMUOTLC-UHFFFAOYSA-N
MW513.29 g/mol
LogP3.62
Rot. Bonds10

About 3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide

3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide (PubChem CID 70980098) has the molecular formula C21H19BrF2N2O6 and a molecular weight of 513.29 g/mol. Its IUPAC name is 3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
PubChem CID70980098
Molecular FormulaC21H19BrF2N2O6
Molecular Weight513.29 g/mol
Exact Mass512.04
IUPAC Name3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
SMILESCOCCOc1ccc(-c2nc(C(O)COc3ccc(F)c(C(N)=O)c3F)oc2Br)cc1
InChIInChI=1S/C21H19BrF2N2O6/c1-29-8-9-30-12-4-2-11(3-5-12)18-19(22)32-21(26-18)14(27)10-31-15-7-6-13(23)16(17(15)24)20(25)28/h2-7,14,27H,8-10H2,1H3,(H2,25,28)
InChIKeyMFGYCINUMUOTLC-UHFFFAOYSA-N
XLogP3.62
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.29
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide (CID 70980098) is 3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide is COCCOc1ccc(-c2nc(C(O)COc3ccc(F)c(C(N)=O)c3F)oc2Br)cc1.
What is the InChIKey of 3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
The InChIKey is MFGYCINUMUOTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2N2O6/c1-29-8-9-30-12-4-2-11(3-5-12)18-19(22)32-21(26-18)14(27)10-31-15-7-6-13(23)16(17(15)24)20(25)28/h2-7,14,27H,8-10H2,1H3,(H2,25,28).
What are the key properties of 3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide has a molecular weight of 513.29 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 70980098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).