5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole

C11H10Cl3NO — CID 107676446

IUPAC5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole
SMILESClCCCCc1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C11H10Cl3NO/c12-4-2-1-3-10-15-9-6-7(13)5-8(14)11(9)16-10/h5-6H,1-4H2
InChIKeyFOSOCJLPAGNJCR-UHFFFAOYSA-N
MW278.57 g/mol
LogP4.70
Rot. Bonds4

About 5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole

5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole (PubChem CID 107676446) has the molecular formula C11H10Cl3NO and a molecular weight of 278.57 g/mol. Its IUPAC name is 5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole
PubChem CID107676446
Molecular FormulaC11H10Cl3NO
Molecular Weight278.57 g/mol
Exact Mass276.98
IUPAC Name5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole
SMILESClCCCCc1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C11H10Cl3NO/c12-4-2-1-3-10-15-9-6-7(13)5-8(14)11(9)16-10/h5-6H,1-4H2
InChIKeyFOSOCJLPAGNJCR-UHFFFAOYSA-N
XLogP4.70
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.57
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline
CID 107676050
5-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-ethylpentan-1-amine
CID 107676160
3-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)propan-1-amine
CID 82231159
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 107676406
5,7-dichloro-2-(2-piperidin-4-yloxyethyl)-1,3-benzoxazole
CID 107676158
5,7-dichloro-1,3-benzoxazol-2-amine
CID 46942325
1-cyclopropyl-2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethanamine
CID 107676305
5-chloro-2-propyl-7-(trifluoromethyl)-1,3-benzoxazole
CID 82233212
5-bromo-2-(bromomethyl)-7-chloro-1,3-benzoxazole
CID 155295915
methyl N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methoxy]phenyl]carbamate
CID 18932382
3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline
CID 107676323
2,4-dichloro-6-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline
CID 107676133

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole?
The IUPAC name of 5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole (CID 107676446) is 5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole.
What is the SMILES notation for 5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole?
The canonical SMILES for 5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole is ClCCCCc1nc2cc(Cl)cc(Cl)c2o1.
What is the InChIKey of 5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole?
The InChIKey is FOSOCJLPAGNJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3NO/c12-4-2-1-3-10-15-9-6-7(13)5-8(14)11(9)16-10/h5-6H,1-4H2.
What are the key properties of 5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole?
5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole has a molecular weight of 278.57 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole is sourced from PubChem (CID 107676446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).