2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole

C15H10Cl3NO — CID 66461337

IUPAC2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole
SMILESClc1cccc(C(Cl)Cc2nc3ccccc3o2)c1Cl
InChIInChI=1S/C15H10Cl3NO/c16-10-5-3-4-9(15(10)18)11(17)8-14-19-12-6-1-2-7-13(12)20-14/h1-7,11H,8H2
InChIKeyKNXUMQXOQVWVDP-UHFFFAOYSA-N
MW326.61 g/mol
LogP5.66
Rot. Bonds3

About 2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole

2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole (PubChem CID 66461337) has the molecular formula C15H10Cl3NO and a molecular weight of 326.61 g/mol. Its IUPAC name is 2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole
PubChem CID66461337
Molecular FormulaC15H10Cl3NO
Molecular Weight326.61 g/mol
Exact Mass324.98
IUPAC Name2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole
SMILESClc1cccc(C(Cl)Cc2nc3ccccc3o2)c1Cl
InChIInChI=1S/C15H10Cl3NO/c16-10-5-3-4-9(15(10)18)11(17)8-14-19-12-6-1-2-7-13(12)20-14/h1-7,11H,8H2
InChIKeyKNXUMQXOQVWVDP-UHFFFAOYSA-N
XLogP5.66
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.61
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole (CID 66461337) is 2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole is Clc1cccc(C(Cl)Cc2nc3ccccc3o2)c1Cl.
What is the InChIKey of 2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole?
The InChIKey is KNXUMQXOQVWVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3NO/c16-10-5-3-4-9(15(10)18)11(17)8-14-19-12-6-1-2-7-13(12)20-14/h1-7,11H,8H2.
What are the key properties of 2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole?
2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole has a molecular weight of 326.61 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 66461337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).