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

C17H10Cl2INO3 — CID 2818681

IUPAC(4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccc(I)cc1
InChIInChI=1S/C17H10Cl2INO3/c1-9-14(17(22)23-11-7-5-10(20)6-8-11)16(21-24-9)15-12(18)3-2-4-13(15)19/h2-8H,1H3
InChIKeyAJYLSZIDMSPONZ-UHFFFAOYSA-N
MW474.08 g/mol
LogP5.78
Rot. Bonds3

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

(4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2818681) has the molecular formula C17H10Cl2INO3 and a molecular weight of 474.08 g/mol. Its IUPAC name is (4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID2818681
Molecular FormulaC17H10Cl2INO3
Molecular Weight474.08 g/mol
Exact Mass472.91
IUPAC Name(4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccc(I)cc1
InChIInChI=1S/C17H10Cl2INO3/c1-9-14(17(22)23-11-7-5-10(20)6-8-11)16(21-24-9)15-12(18)3-2-4-13(15)19/h2-8H,1H3
InChIKeyAJYLSZIDMSPONZ-UHFFFAOYSA-N
XLogP5.78
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.08
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 2818681) is (4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccc(I)cc1.
What is the InChIKey of (4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is AJYLSZIDMSPONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2INO3/c1-9-14(17(22)23-11-7-5-10(20)6-8-11)16(21-24-9)15-12(18)3-2-4-13(15)19/h2-8H,1H3.
What are the key properties of (4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
(4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 474.08 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2818681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).