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

C21H18ClNO4 — CID 5051524

IUPAC(4-butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCCC(=O)c1ccc(OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C21H18ClNO4/c1-3-6-18(24)14-9-11-15(12-10-14)26-21(25)19-13(2)27-23-20(19)16-7-4-5-8-17(16)22/h4-5,7-12H,3,6H2,1-2H3
InChIKeyHBZGSPONDFRXBO-UHFFFAOYSA-N
MW383.83 g/mol
LogP5.51
Rot. Bonds6

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

(4-butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 5051524) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is (4-butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(4-butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID5051524
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name(4-butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCCC(=O)c1ccc(OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C21H18ClNO4/c1-3-6-18(24)14-9-11-15(12-10-14)26-21(25)19-13(2)27-23-20(19)16-7-4-5-8-17(16)22/h4-5,7-12H,3,6H2,1-2H3
InChIKeyHBZGSPONDFRXBO-UHFFFAOYSA-N
XLogP5.51
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.83
LogP ≤ 55.51
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-butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (4-butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 5051524) is (4-butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (4-butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (4-butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is CCCC(=O)c1ccc(OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1.
What is the InChIKey of (4-butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is HBZGSPONDFRXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-3-6-18(24)14-9-11-15(12-10-14)26-21(25)19-13(2)27-23-20(19)16-7-4-5-8-17(16)22/h4-5,7-12H,3,6H2,1-2H3.
What are the key properties of (4-butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
(4-butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 383.83 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 5051524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).