2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride

C14H5Cl4NO2 — CID 50849570

IUPAC2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride
SMILESO=C(Cl)c1ccc2oc(-c3cc(Cl)c(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C14H5Cl4NO2/c15-8-3-7(4-9(16)12(8)17)14-19-10-5-6(13(18)20)1-2-11(10)21-14/h1-5H
InChIKeyRYZMGKBNBRZTRA-UHFFFAOYSA-N
MW361.01 g/mol
LogP5.83
Rot. Bonds2

About 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride

2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride (PubChem CID 50849570) has the molecular formula C14H5Cl4NO2 and a molecular weight of 361.01 g/mol. Its IUPAC name is 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride.

Molecular Properties

Compound Name2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride
PubChem CID50849570
Molecular FormulaC14H5Cl4NO2
Molecular Weight361.01 g/mol
Exact Mass358.91
IUPAC Name2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride
SMILESO=C(Cl)c1ccc2oc(-c3cc(Cl)c(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C14H5Cl4NO2/c15-8-3-7(4-9(16)12(8)17)14-19-10-5-6(13(18)20)1-2-11(10)21-14/h1-5H
InChIKeyRYZMGKBNBRZTRA-UHFFFAOYSA-N
XLogP5.83
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.01
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid
CID 50849557
2-(2,3,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride
CID 50849533
2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride
CID 91681335
2-(4-bromo-3,5-dichlorophenyl)-1,3-benzoxazole-5-carboxamide
CID 50849580
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole
CID 50849649
2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxamide
CID 67331843
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
4-(1,3-benzoxazol-2-yl)-2-chlorobenzoyl chloride
CID 20556598
1-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 95474684
2-(4-chlorophenyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 53237443
3,4-dichloro-N-[4-[5-[(3,4-dichlorobenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]benzamide
CID 53356242
2-(5-bromo-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358149

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride?
The IUPAC name of 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride (CID 50849570) is 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride.
What is the SMILES notation for 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride?
The canonical SMILES for 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride is O=C(Cl)c1ccc2oc(-c3cc(Cl)c(Cl)c(Cl)c3)nc2c1.
What is the InChIKey of 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride?
The InChIKey is RYZMGKBNBRZTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl4NO2/c15-8-3-7(4-9(16)12(8)17)14-19-10-5-6(13(18)20)1-2-11(10)21-14/h1-5H.
What are the key properties of 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride?
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride has a molecular weight of 361.01 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride is sourced from PubChem (CID 50849570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).