(2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C19H12Cl2FNO4 — CID 2798739

IUPAC(2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCC(=O)c1cc(F)ccc1OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
InChIInChI=1S/C19H12Cl2FNO4/c1-9(24)12-8-11(22)6-7-15(12)26-19(25)16-10(2)27-23-18(16)17-13(20)4-3-5-14(17)21/h3-8H,1-2H3
InChIKeyGTMLTBUGTBQJHM-UHFFFAOYSA-N
MW408.21 g/mol
LogP5.52
Rot. Bonds4

About (2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

(2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2798739) has the molecular formula C19H12Cl2FNO4 and a molecular weight of 408.21 g/mol. Its IUPAC name is (2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID2798739
Molecular FormulaC19H12Cl2FNO4
Molecular Weight408.21 g/mol
Exact Mass407.01
IUPAC Name(2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCC(=O)c1cc(F)ccc1OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
InChIInChI=1S/C19H12Cl2FNO4/c1-9(24)12-8-11(22)6-7-15(12)26-19(25)16-10(2)27-23-18(16)17-13(20)4-3-5-14(17)21/h3-8H,1-2H3
InChIKeyGTMLTBUGTBQJHM-UHFFFAOYSA-N
XLogP5.52
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.21
LogP ≤ 55.52
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 (2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 2798739) is (2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is CC(=O)c1cc(F)ccc1OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C.
What is the InChIKey of (2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is GTMLTBUGTBQJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2FNO4/c1-9(24)12-8-11(22)6-7-15(12)26-19(25)16-10(2)27-23-18(16)17-13(20)4-3-5-14(17)21/h3-8H,1-2H3.
What are the key properties of (2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
(2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 408.21 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2798739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).