2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid

C14H6Cl3NO3 — CID 50849557

IUPAC2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3cc(Cl)c(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C14H6Cl3NO3/c15-8-3-7(4-9(16)12(8)17)13-18-10-5-6(14(19)20)1-2-11(10)21-13/h1-5H,(H,19,20)
InChIKeyBHPUFJGXJAMZRO-UHFFFAOYSA-N
MW342.57 g/mol
LogP5.15
Rot. Bonds2

About 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid

2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 50849557) has the molecular formula C14H6Cl3NO3 and a molecular weight of 342.57 g/mol. Its IUPAC name is 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid
PubChem CID50849557
Molecular FormulaC14H6Cl3NO3
Molecular Weight342.57 g/mol
Exact Mass340.94
IUPAC Name2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3cc(Cl)c(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C14H6Cl3NO3/c15-8-3-7(4-9(16)12(8)17)13-18-10-5-6(14(19)20)1-2-11(10)21-13/h1-5H,(H,19,20)
InChIKeyBHPUFJGXJAMZRO-UHFFFAOYSA-N
XLogP5.15
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride
CID 50849570
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
2-(5-bromo-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358149
2-(4-bromo-3,5-dichlorophenyl)-1,3-benzoxazole-5-carboxamide
CID 50849580
2-(5-chloro-2-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357525
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole
CID 50849649
2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11688381
2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11536661
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 11688023
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid
CID 58230867
2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxamide
CID 67331843

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid (CID 50849557) is 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2oc(-c3cc(Cl)c(Cl)c(Cl)c3)nc2c1.
What is the InChIKey of 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is BHPUFJGXJAMZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl3NO3/c15-8-3-7(4-9(16)12(8)17)13-18-10-5-6(14(19)20)1-2-11(10)21-13/h1-5H,(H,19,20).
What are the key properties of 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid?
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 342.57 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 50849557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).