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

C15H9Cl3N2O3 — CID 1363966

IUPACN-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H9Cl3N2O3/c16-15(17,18)14(22)19-8-5-6-11(21)9(7-8)13-20-10-3-1-2-4-12(10)23-13/h1-7,21H,(H,19,22)
InChIKeyXZCMBCKWPGJMDR-UHFFFAOYSA-N
MW371.61 g/mol
LogP4.51
Rot. Bonds2

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

N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide (PubChem CID 1363966) has the molecular formula C15H9Cl3N2O3 and a molecular weight of 371.61 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide
PubChem CID1363966
Molecular FormulaC15H9Cl3N2O3
Molecular Weight371.61 g/mol
Exact Mass369.97
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H9Cl3N2O3/c16-15(17,18)14(22)19-8-5-6-11(21)9(7-8)13-20-10-3-1-2-4-12(10)23-13/h1-7,21H,(H,19,22)
InChIKeyXZCMBCKWPGJMDR-UHFFFAOYSA-N
XLogP4.51
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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]-4-bromobenzamide
CID 2263361
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]formamide
CID 136600254
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]cyclohexanecarboxamide
CID 670552
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide
CID 2279820
N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2-dimethylpropanamide
CID 136794414
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]-3,4,5-trimethoxybenzamide
CID 1364043
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 2282003
S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate
CID 135801898
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-(2-methylpropoxy)benzamide
CID 135645665
4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride
CID 136740250

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide (CID 1363966) is N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide is O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide?
The InChIKey is XZCMBCKWPGJMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2O3/c16-15(17,18)14(22)19-8-5-6-11(21)9(7-8)13-20-10-3-1-2-4-12(10)23-13/h1-7,21H,(H,19,22).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide?
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide has a molecular weight of 371.61 g/mol, XLogP of 4.51, 2 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]-2,2,2-trichloroacetamide is sourced from PubChem (CID 1363966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).