(4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C19H16ClNO4 — CID 3415046

IUPAC(4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOc1ccc(OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C19H16ClNO4/c1-3-23-13-8-10-14(11-9-13)24-19(22)17-12(2)25-21-18(17)15-6-4-5-7-16(15)20/h4-11H,3H2,1-2H3
InChIKeyXLNHCBYSVCAPQG-UHFFFAOYSA-N
MW357.79 g/mol
LogP4.92
Rot. Bonds5

About (4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

(4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 3415046) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is (4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID3415046
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name(4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOc1ccc(OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C19H16ClNO4/c1-3-23-13-8-10-14(11-9-13)24-19(22)17-12(2)25-21-18(17)15-6-4-5-7-16(15)20/h4-11H,3H2,1-2H3
InChIKeyXLNHCBYSVCAPQG-UHFFFAOYSA-N
XLogP4.92
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 3415046) is (4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is CCOc1ccc(OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1.
What is the InChIKey of (4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is XLNHCBYSVCAPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-3-23-13-8-10-14(11-9-13)24-19(22)17-12(2)25-21-18(17)15-6-4-5-7-16(15)20/h4-11H,3H2,1-2H3.
What are the key properties of (4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
(4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 357.79 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3415046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).