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

C13H6Cl3NO — CID 50849649

IUPAC2-(3,4,5-trichlorophenyl)-1,3-benzoxazole
SMILESClc1cc(-c2nc3ccccc3o2)cc(Cl)c1Cl
InChIInChI=1S/C13H6Cl3NO/c14-8-5-7(6-9(15)12(8)16)13-17-10-3-1-2-4-11(10)18-13/h1-6H
InChIKeyKAPVDSMQBRIQRA-UHFFFAOYSA-N
MW298.56 g/mol
LogP5.45
Rot. Bonds1

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

2-(3,4,5-trichlorophenyl)-1,3-benzoxazole (PubChem CID 50849649) has the molecular formula C13H6Cl3NO and a molecular weight of 298.56 g/mol. Its IUPAC name is 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,4,5-trichlorophenyl)-1,3-benzoxazole
PubChem CID50849649
Molecular FormulaC13H6Cl3NO
Molecular Weight298.56 g/mol
Exact Mass296.95
IUPAC Name2-(3,4,5-trichlorophenyl)-1,3-benzoxazole
SMILESClc1cc(-c2nc3ccccc3o2)cc(Cl)c1Cl
InChIInChI=1S/C13H6Cl3NO/c14-8-5-7(6-9(15)12(8)16)13-17-10-3-1-2-4-11(10)18-13/h1-6H
InChIKeyKAPVDSMQBRIQRA-UHFFFAOYSA-N
XLogP5.45
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
3,5-bis(1,3-benzoxazol-2-yl)phenol
CID 17341213
4-(1,3-benzoxazol-2-yl)-2-chlorobenzoyl chloride
CID 20556598
2-[3-(3-chlorophenyl)phenyl]-1,3-benzoxazole
CID 166583056
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
2-[3-(1,3-benzoxazol-2-yl)-5-(3,5-dibromophenyl)phenyl]-1,3-benzoxazole
CID 129148229
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride
CID 50849570
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid
CID 50849557
5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol
CID 162785296
2-pyridin-4-yl-1,3-benzoxazole
CID 16804

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole?
The IUPAC name of 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole (CID 50849649) is 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole is Clc1cc(-c2nc3ccccc3o2)cc(Cl)c1Cl.
What is the InChIKey of 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole?
The InChIKey is KAPVDSMQBRIQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3NO/c14-8-5-7(6-9(15)12(8)16)13-17-10-3-1-2-4-11(10)18-13/h1-6H.
What are the key properties of 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole?
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole has a molecular weight of 298.56 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole is sourced from PubChem (CID 50849649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).