4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole

C17H12Cl3NO — CID 2777003

IUPAC4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(Cl)c1ccccc1
InChIInChI=1S/C17H12Cl3NO/c1-10-14(16(20)11-6-3-2-4-7-11)17(21-22-10)15-12(18)8-5-9-13(15)19/h2-9,16H,1H3
InChIKeyVFLLEPGFEZXGRY-UHFFFAOYSA-N
MW352.65 g/mol
LogP6.29
Rot. Bonds3

About 4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole

4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole (PubChem CID 2777003) has the molecular formula C17H12Cl3NO and a molecular weight of 352.65 g/mol. Its IUPAC name is 4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole
PubChem CID2777003
Molecular FormulaC17H12Cl3NO
Molecular Weight352.65 g/mol
Exact Mass351.00
IUPAC Name4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(Cl)c1ccccc1
InChIInChI=1S/C17H12Cl3NO/c1-10-14(16(20)11-6-3-2-4-7-11)17(21-22-10)15-12(18)8-5-9-13(15)19/h2-9,16H,1H3
InChIKeyVFLLEPGFEZXGRY-UHFFFAOYSA-N
XLogP6.29
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.65
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
(R)-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-fluorophenyl)methanol
CID 6929312
2-amino-1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-phenylethanone
CID 141067594
3-(2,6-dichlorophenyl)-5-methyl-N-[4-(phenylcarbamoylamino)phenyl]-1,2-oxazole-4-carboxamide
CID 31825313
3-(2,6-dichlorophenyl)-4-methyl-5-propan-2-yl-1,2-oxazole;ethane
CID 142343393
3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole
CID 2781720
3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea
CID 2743036
2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 3251399
1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 2776679
4,5-dibromo-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 131867562
3-(2,6-dichlorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
CID 2742677
3-(2,6-dichlorophenyl)-5-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 55571661

Frequently Asked Questions

What is the IUPAC name of 4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole?
The IUPAC name of 4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole (CID 2777003) is 4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole.
What is the SMILES notation for 4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole?
The canonical SMILES for 4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole is Cc1onc(-c2c(Cl)cccc2Cl)c1C(Cl)c1ccccc1.
What is the InChIKey of 4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole?
The InChIKey is VFLLEPGFEZXGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3NO/c1-10-14(16(20)11-6-3-2-4-7-11)17(21-22-10)15-12(18)8-5-9-13(15)19/h2-9,16H,1H3.
What are the key properties of 4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole?
4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole has a molecular weight of 352.65 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole is sourced from PubChem (CID 2777003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).