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

C16H14ClNO — CID 66459118

IUPAC2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole
SMILESCc1cccc(C(Cl)Cc2nc3ccccc3o2)c1
InChIInChI=1S/C16H14ClNO/c1-11-5-4-6-12(9-11)13(17)10-16-18-14-7-2-3-8-15(14)19-16/h2-9,13H,10H2,1H3
InChIKeyXIUUNDIMJFYVKR-UHFFFAOYSA-N
MW271.75 g/mol
LogP4.66
Rot. Bonds3

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

2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole (PubChem CID 66459118) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole
PubChem CID66459118
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole
SMILESCc1cccc(C(Cl)Cc2nc3ccccc3o2)c1
InChIInChI=1S/C16H14ClNO/c1-11-5-4-6-12(9-11)13(17)10-16-18-14-7-2-3-8-15(14)19-16/h2-9,13H,10H2,1H3
InChIKeyXIUUNDIMJFYVKR-UHFFFAOYSA-N
XLogP4.66
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.66
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-(3-methylphenyl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole (CID 66459118) is 2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole is Cc1cccc(C(Cl)Cc2nc3ccccc3o2)c1.
What is the InChIKey of 2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole?
The InChIKey is XIUUNDIMJFYVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-11-5-4-6-12(9-11)13(17)10-16-18-14-7-2-3-8-15(14)19-16/h2-9,13H,10H2,1H3.
What are the key properties of 2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole?
2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole has a molecular weight of 271.75 g/mol, XLogP of 4.66, 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-(3-methylphenyl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 66459118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).