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

C14H6Cl3NO2 — CID 91681335

IUPAC2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride
SMILESO=C(Cl)c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1
InChIInChI=1S/C14H6Cl3NO2/c15-8-2-3-9(10(16)6-8)14-18-11-5-7(13(17)19)1-4-12(11)20-14/h1-6H
InChIKeyWVQVQRHOLXIXKE-UHFFFAOYSA-N
MW326.57 g/mol
LogP5.18
Rot. Bonds2

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

2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride (PubChem CID 91681335) has the molecular formula C14H6Cl3NO2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride
PubChem CID91681335
Molecular FormulaC14H6Cl3NO2
Molecular Weight326.57 g/mol
Exact Mass324.95
IUPAC Name2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride
SMILESO=C(Cl)c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1
InChIInChI=1S/C14H6Cl3NO2/c15-8-2-3-9(10(16)6-8)14-18-11-5-7(13(17)19)1-4-12(11)20-14/h1-6H
InChIKeyWVQVQRHOLXIXKE-UHFFFAOYSA-N
XLogP5.18
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride
CID 50849533
N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 880527
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride
CID 50849570
1-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 95474684
2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole
CID 168514462
2-(2,4-dichlorophenyl)-5-pyrrol-1-yl-1,3-benzoxazole
CID 91674929
5-chloro-2-(2,5-dichlorophenyl)-1,3-benzoxazole
CID 95911053
2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-iodobenzamide
CID 23739200
2-(2,4-dichlorophenyl)-N-ethyl-1,3-benzoxazol-5-amine
CID 91677608
2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methylbenzamide
CID 2294657
2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxamide
CID 67331843
(E)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318879

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride?
The IUPAC name of 2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride (CID 91681335) is 2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride is O=C(Cl)c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride?
The InChIKey is WVQVQRHOLXIXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl3NO2/c15-8-2-3-9(10(16)6-8)14-18-11-5-7(13(17)19)1-4-12(11)20-14/h1-6H.
What are the key properties of 2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride?
2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride has a molecular weight of 326.57 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride is sourced from PubChem (CID 91681335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).