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

C20H18ClNO4 — CID 3515497

IUPAC(4-propoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCCOc1ccc(OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C20H18ClNO4/c1-3-12-24-14-8-10-15(11-9-14)25-20(23)18-13(2)26-22-19(18)16-6-4-5-7-17(16)21/h4-11H,3,12H2,1-2H3
InChIKeyPUVUPBCVKRXYLP-UHFFFAOYSA-N
MW371.82 g/mol
LogP5.31
Rot. Bonds6

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

(4-propoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 3515497) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is (4-propoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(4-propoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID3515497
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name(4-propoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCCOc1ccc(OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C20H18ClNO4/c1-3-12-24-14-8-10-15(11-9-14)25-20(23)18-13(2)26-22-19(18)16-6-4-5-7-17(16)21/h4-11H,3,12H2,1-2H3
InChIKeyPUVUPBCVKRXYLP-UHFFFAOYSA-N
XLogP5.31
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.82
LogP ≤ 55.31
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-propoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (4-propoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 3515497) is (4-propoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (4-propoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (4-propoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is CCCOc1ccc(OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1.
What is the InChIKey of (4-propoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is PUVUPBCVKRXYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-3-12-24-14-8-10-15(11-9-14)25-20(23)18-13(2)26-22-19(18)16-6-4-5-7-17(16)21/h4-11H,3,12H2,1-2H3.
What are the key properties of (4-propoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
(4-propoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 371.82 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3515497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).