phenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C17H11Cl2NO3 — CID 2805210

IUPACphenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccccc1
InChIInChI=1S/C17H11Cl2NO3/c1-10-14(17(21)22-11-6-3-2-4-7-11)16(20-23-10)15-12(18)8-5-9-13(15)19/h2-9H,1H3
InChIKeyMZZYJWVIQWSIRU-UHFFFAOYSA-N
MW348.19 g/mol
LogP5.18
Rot. Bonds3

About phenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

phenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2805210) has the molecular formula C17H11Cl2NO3 and a molecular weight of 348.19 g/mol. Its IUPAC name is phenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID2805210
Molecular FormulaC17H11Cl2NO3
Molecular Weight348.19 g/mol
Exact Mass347.01
IUPAC Namephenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccccc1
InChIInChI=1S/C17H11Cl2NO3/c1-10-14(17(21)22-11-6-3-2-4-7-11)16(20-23-10)15-12(18)8-5-9-13(15)19/h2-9H,1H3
InChIKeyMZZYJWVIQWSIRU-UHFFFAOYSA-N
XLogP5.18
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.19
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of phenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 2805210) is phenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for phenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for phenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is MZZYJWVIQWSIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO3/c1-10-14(17(21)22-11-6-3-2-4-7-11)16(20-23-10)15-12(18)8-5-9-13(15)19/h2-9H,1H3.
What are the key properties of phenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
phenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 348.19 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2805210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).