3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

C22H15Br2N3O4 — CID 135565181

IUPAC3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1
InChIInChI=1S/C22H15Br2N3O4/c23-17-10-14(11-18(24)19(17)28)20-26-22(31-27-20)21(29)25-12-13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-11,28H,12H2,(H,25,29)
InChIKeyDSFNLJXHXBIKDS-UHFFFAOYSA-N
MW545.19 g/mol
LogP5.69
Rot. Bonds6

About 3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 135565181) has the molecular formula C22H15Br2N3O4 and a molecular weight of 545.19 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID135565181
Molecular FormulaC22H15Br2N3O4
Molecular Weight545.19 g/mol
Exact Mass542.94
IUPAC Name3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1
InChIInChI=1S/C22H15Br2N3O4/c23-17-10-14(11-18(24)19(17)28)20-26-22(31-27-20)21(29)25-12-13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-11,28H,12H2,(H,25,29)
InChIKeyDSFNLJXHXBIKDS-UHFFFAOYSA-N
XLogP5.69
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.19
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 135565181) is 3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1.
What is the InChIKey of 3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is DSFNLJXHXBIKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2N3O4/c23-17-10-14(11-18(24)19(17)28)20-26-22(31-27-20)21(29)25-12-13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-11,28H,12H2,(H,25,29).
What are the key properties of 3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 545.19 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 135565181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).