[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate

C17H12Cl2N2O3 — CID 138465092

IUPAC[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate
SMILESCc1ccc(-c2cc(COC(=O)c3cc(Cl)cnc3Cl)on2)cc1
InChIInChI=1S/C17H12Cl2N2O3/c1-10-2-4-11(5-3-10)15-7-13(24-21-15)9-23-17(22)14-6-12(18)8-20-16(14)19/h2-8H,9H2,1H3
InChIKeyBFYBDUDIFHMLJT-UHFFFAOYSA-N
MW363.20 g/mol
LogP4.71
Rot. Bonds4

About [3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate

[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate (PubChem CID 138465092) has the molecular formula C17H12Cl2N2O3 and a molecular weight of 363.20 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate
PubChem CID138465092
Molecular FormulaC17H12Cl2N2O3
Molecular Weight363.20 g/mol
Exact Mass362.02
IUPAC Name[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate
SMILESCc1ccc(-c2cc(COC(=O)c3cc(Cl)cnc3Cl)on2)cc1
InChIInChI=1S/C17H12Cl2N2O3/c1-10-2-4-11(5-3-10)15-7-13(24-21-15)9-23-17(22)14-6-12(18)8-20-16(14)19/h2-8H,9H2,1H3
InChIKeyBFYBDUDIFHMLJT-UHFFFAOYSA-N
XLogP4.71
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate?
The IUPAC name of [3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate (CID 138465092) is [3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate?
The canonical SMILES for [3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate is Cc1ccc(-c2cc(COC(=O)c3cc(Cl)cnc3Cl)on2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate?
The InChIKey is BFYBDUDIFHMLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O3/c1-10-2-4-11(5-3-10)15-7-13(24-21-15)9-23-17(22)14-6-12(18)8-20-16(14)19/h2-8H,9H2,1H3.
What are the key properties of [3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate?
[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate has a molecular weight of 363.20 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate is sourced from PubChem (CID 138465092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).