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

C18H14Cl2N2O3 — CID 138465087

IUPAC[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate
SMILESCCc1ccc(-c2cc(COC(=O)c3cc(Cl)cnc3Cl)on2)cc1
InChIInChI=1S/C18H14Cl2N2O3/c1-2-11-3-5-12(6-4-11)16-8-14(25-22-16)10-24-18(23)15-7-13(19)9-21-17(15)20/h3-9H,2,10H2,1H3
InChIKeyDFUCSFDRCPPNHE-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.96
Rot. Bonds5

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

[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate (PubChem CID 138465087) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate
PubChem CID138465087
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate
SMILESCCc1ccc(-c2cc(COC(=O)c3cc(Cl)cnc3Cl)on2)cc1
InChIInChI=1S/C18H14Cl2N2O3/c1-2-11-3-5-12(6-4-11)16-8-14(25-22-16)10-24-18(23)15-7-13(19)9-21-17(15)20/h3-9H,2,10H2,1H3
InChIKeyDFUCSFDRCPPNHE-UHFFFAOYSA-N
XLogP4.96
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.96
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-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate?
The IUPAC name of [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate (CID 138465087) is [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate.
What is the SMILES notation for [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate?
The canonical SMILES for [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate is CCc1ccc(-c2cc(COC(=O)c3cc(Cl)cnc3Cl)on2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate?
The InChIKey is DFUCSFDRCPPNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-2-11-3-5-12(6-4-11)16-8-14(25-22-16)10-24-18(23)15-7-13(19)9-21-17(15)20/h3-9H,2,10H2,1H3.
What are the key properties of [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate?
[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate has a molecular weight of 377.23 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,5-dichloropyridine-3-carboxylate is sourced from PubChem (CID 138465087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).