2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole

C19H17Cl2NO2 — CID 70394658

IUPAC2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole
SMILESClCC(Cl)CCOc1ccccc1/C=C/c1nc2ccccc2o1
InChIInChI=1S/C19H17Cl2NO2/c20-13-15(21)11-12-23-17-7-3-1-5-14(17)9-10-19-22-16-6-2-4-8-18(16)24-19/h1-10,15H,11-13H2/b10-9+
InChIKeyIJHXTNVIYHZFCW-MDZDMXLPSA-N
MW362.26 g/mol
LogP5.61
Rot. Bonds7

About 2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole

2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole (PubChem CID 70394658) has the molecular formula C19H17Cl2NO2 and a molecular weight of 362.26 g/mol. Its IUPAC name is 2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole
PubChem CID70394658
Molecular FormulaC19H17Cl2NO2
Molecular Weight362.26 g/mol
Exact Mass361.06
IUPAC Name2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole
SMILESClCC(Cl)CCOc1ccccc1/C=C/c1nc2ccccc2o1
InChIInChI=1S/C19H17Cl2NO2/c20-13-15(21)11-12-23-17-7-3-1-5-14(17)9-10-19-22-16-6-2-4-8-18(16)24-19/h1-10,15H,11-13H2/b10-9+
InChIKeyIJHXTNVIYHZFCW-MDZDMXLPSA-N
XLogP5.61
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.26
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole?
The IUPAC name of 2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole (CID 70394658) is 2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole is ClCC(Cl)CCOc1ccccc1/C=C/c1nc2ccccc2o1.
What is the InChIKey of 2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole?
The InChIKey is IJHXTNVIYHZFCW-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H17Cl2NO2/c20-13-15(21)11-12-23-17-7-3-1-5-14(17)9-10-19-22-16-6-2-4-8-18(16)24-19/h1-10,15H,11-13H2/b10-9+.
What are the key properties of 2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole?
2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole has a molecular weight of 362.26 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 70394658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).