propan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C13H13ClFNO3 — CID 123424516

IUPACpropan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCC(C)OC(=O)C1CC(c2cccc(Cl)c2F)=NO1
InChIInChI=1S/C13H13ClFNO3/c1-7(2)18-13(17)11-6-10(16-19-11)8-4-3-5-9(14)12(8)15/h3-5,7,11H,6H2,1-2H3
InChIKeyXBSZKQCZYMYQPV-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.92
Rot. Bonds3

About propan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

propan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 123424516) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is propan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID123424516
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Namepropan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCC(C)OC(=O)C1CC(c2cccc(Cl)c2F)=NO1
InChIInChI=1S/C13H13ClFNO3/c1-7(2)18-13(17)11-6-10(16-19-11)8-4-3-5-9(14)12(8)15/h3-5,7,11H,6H2,1-2H3
InChIKeyXBSZKQCZYMYQPV-UHFFFAOYSA-N
XLogP2.92
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of propan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 123424516) is propan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is CC(C)OC(=O)C1CC(c2cccc(Cl)c2F)=NO1.
What is the InChIKey of propan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is XBSZKQCZYMYQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-7(2)18-13(17)11-6-10(16-19-11)8-4-3-5-9(14)12(8)15/h3-5,7,11H,6H2,1-2H3.
What are the key properties of propan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
propan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 285.70 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 123424516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).