2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide

C15H8Cl3IN2O2 — CID 3515866

IUPAC2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESO=C(Nc1ccc2oc(-c3ccc(I)cc3)nc2c1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H8Cl3IN2O2/c16-15(17,18)14(22)20-10-5-6-12-11(7-10)21-13(23-12)8-1-3-9(19)4-2-8/h1-7H,(H,20,22)
InChIKeyPXWPHAMOMUIQEO-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.41
Rot. Bonds2

About 2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide

2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide (PubChem CID 3515866) has the molecular formula C15H8Cl3IN2O2 and a molecular weight of 481.50 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
PubChem CID3515866
Molecular FormulaC15H8Cl3IN2O2
Molecular Weight481.50 g/mol
Exact Mass479.87
IUPAC Name2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESO=C(Nc1ccc2oc(-c3ccc(I)cc3)nc2c1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H8Cl3IN2O2/c16-15(17,18)14(22)20-10-5-6-12-11(7-10)21-13(23-12)8-1-3-9(19)4-2-8/h1-7H,(H,20,22)
InChIKeyPXWPHAMOMUIQEO-UHFFFAOYSA-N
XLogP5.41
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 5241503
2-chloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 91683535
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide
CID 1348510
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
CID 17101697
2-(4-iodophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91682504
2-chloro-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-5-iodobenzamide
CID 3112274
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroacetamide
CID 9203602
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroacetamide
CID 17334912
2-(4-iodophenoxy)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 15993120
N-ethyl-2-(4-iodophenyl)-1,3-benzoxazol-5-amine
CID 91682505
3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23742080
2,2-dimethyl-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)propanamide
CID 17101730

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide (CID 3515866) is 2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide is O=C(Nc1ccc2oc(-c3ccc(I)cc3)nc2c1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is PXWPHAMOMUIQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3IN2O2/c16-15(17,18)14(22)20-10-5-6-12-11(7-10)21-13(23-12)8-1-3-9(19)4-2-8/h1-7H,(H,20,22).
What are the key properties of 2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide?
2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 481.50 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 3515866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).