2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole

C17H16ClNO — CID 66460334

IUPAC2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole
SMILESCc1cc(C)cc(C(Cl)Cc2nc3ccccc3o2)c1
InChIInChI=1S/C17H16ClNO/c1-11-7-12(2)9-13(8-11)14(18)10-17-19-15-5-3-4-6-16(15)20-17/h3-9,14H,10H2,1-2H3
InChIKeyZEBNENVLVBEKTJ-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.97
Rot. Bonds3

About 2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole

2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole (PubChem CID 66460334) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole
PubChem CID66460334
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole
SMILESCc1cc(C)cc(C(Cl)Cc2nc3ccccc3o2)c1
InChIInChI=1S/C17H16ClNO/c1-11-7-12(2)9-13(8-11)14(18)10-17-19-15-5-3-4-6-16(15)20-17/h3-9,14H,10H2,1-2H3
InChIKeyZEBNENVLVBEKTJ-UHFFFAOYSA-N
XLogP4.97
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459118
2-[2-chloro-2-(2,5-dimethylphenyl)ethyl]-1,3-benzoxazole
CID 66461340
2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole
CID 66461542
2-(1,3-benzoxazol-2-yl)-1-(3-methylphenyl)ethanol
CID 66460868
2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole
CID 66459124
2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459737
2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole
CID 66461842
2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole
CID 66461939
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole
CID 66461337
2-(1,3-benzoxazol-2-yl)-1-(3,5-dimethylphenyl)ethanone
CID 43118378
2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole
CID 80642429

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole (CID 66460334) is 2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole is Cc1cc(C)cc(C(Cl)Cc2nc3ccccc3o2)c1.
What is the InChIKey of 2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole?
The InChIKey is ZEBNENVLVBEKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-11-7-12(2)9-13(8-11)14(18)10-17-19-15-5-3-4-6-16(15)20-17/h3-9,14H,10H2,1-2H3.
What are the key properties of 2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole?
2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole has a molecular weight of 285.77 g/mol, XLogP of 4.97, 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-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 66460334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).