N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide

C20H13BrN2O3 — CID 2263361

IUPACN-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN2O3/c21-13-7-5-12(6-8-13)19(25)22-14-9-10-17(24)15(11-14)20-23-16-3-1-2-4-18(16)26-20/h1-11,24H,(H,22,25)
InChIKeyHWDXFNLMCFYJCY-UHFFFAOYSA-N
MW409.24 g/mol
LogP5.22
Rot. Bonds3

About N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide

N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide (PubChem CID 2263361) has the molecular formula C20H13BrN2O3 and a molecular weight of 409.24 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide
PubChem CID2263361
Molecular FormulaC20H13BrN2O3
Molecular Weight409.24 g/mol
Exact Mass408.01
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN2O3/c21-13-7-5-12(6-8-13)19(25)22-14-9-10-17(24)15(11-14)20-23-16-3-1-2-4-18(16)26-20/h1-11,24H,(H,22,25)
InChIKeyHWDXFNLMCFYJCY-UHFFFAOYSA-N
XLogP5.22
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.24
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-tert-butylbenzamide
CID 2263263
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide
CID 135645667
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 135645663
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-(2-methylpropoxy)benzamide
CID 135645665
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methylbenzamide
CID 739837
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364043
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide
CID 2279820
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide
CID 1363966
4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 135775814
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]formamide
CID 136600254
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]pyridine-3-carboxamide
CID 4088215
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]cyclohexanecarboxamide
CID 670552

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide (CID 2263361) is N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide is O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(Br)cc1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide?
The InChIKey is HWDXFNLMCFYJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O3/c21-13-7-5-12(6-8-13)19(25)22-14-9-10-17(24)15(11-14)20-23-16-3-1-2-4-18(16)26-20/h1-11,24H,(H,22,25).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide?
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide has a molecular weight of 409.24 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide is sourced from PubChem (CID 2263361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).