6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole

C17H15Cl2NO — CID 163207320

IUPAC6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole
SMILESCCCCc1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C17H15Cl2NO/c1-2-3-4-11-5-6-15-16(7-11)21-17(20-15)12-8-13(18)10-14(19)9-12/h5-10H,2-4H2,1H3
InChIKeyCZIUIIMRTHSGJY-UHFFFAOYSA-N
MW320.22 g/mol
LogP6.14
Rot. Bonds4

About 6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole

6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole (PubChem CID 163207320) has the molecular formula C17H15Cl2NO and a molecular weight of 320.22 g/mol. Its IUPAC name is 6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole
PubChem CID163207320
Molecular FormulaC17H15Cl2NO
Molecular Weight320.22 g/mol
Exact Mass319.05
IUPAC Name6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole
SMILESCCCCc1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C17H15Cl2NO/c1-2-3-4-11-5-6-15-16(7-11)21-17(20-15)12-8-13(18)10-14(19)9-12/h5-10H,2-4H2,1H3
InChIKeyCZIUIIMRTHSGJY-UHFFFAOYSA-N
XLogP6.14
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.22
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole?
The IUPAC name of 6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole (CID 163207320) is 6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole.
What is the SMILES notation for 6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole?
The canonical SMILES for 6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole is CCCCc1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.
What is the InChIKey of 6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole?
The InChIKey is CZIUIIMRTHSGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO/c1-2-3-4-11-5-6-15-16(7-11)21-17(20-15)12-8-13(18)10-14(19)9-12/h5-10H,2-4H2,1H3.
What are the key properties of 6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole?
6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole has a molecular weight of 320.22 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole is sourced from PubChem (CID 163207320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).