methyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate

C17H14FNO3 — CID 18552709

IUPACmethyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)cc2)=NOC1c1ccccc1
InChIInChI=1S/C17H14FNO3/c1-21-17(20)14-15(11-7-9-13(18)10-8-11)19-22-16(14)12-5-3-2-4-6-12/h2-10,14,16H,1H3
InChIKeyZEACOJTYVITPIY-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.09
Rot. Bonds3

About methyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate

methyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 18552709) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID18552709
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Namemethyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)cc2)=NOC1c1ccccc1
InChIInChI=1S/C17H14FNO3/c1-21-17(20)14-15(11-7-9-13(18)10-8-11)19-22-16(14)12-5-3-2-4-6-12/h2-10,14,16H,1H3
InChIKeyZEACOJTYVITPIY-UHFFFAOYSA-N
XLogP3.09
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 18552709) is methyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate is COC(=O)C1C(c2ccc(F)cc2)=NOC1c1ccccc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is ZEACOJTYVITPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3/c1-21-17(20)14-15(11-7-9-13(18)10-8-11)19-22-16(14)12-5-3-2-4-6-12/h2-10,14,16H,1H3.
What are the key properties of methyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
methyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 299.30 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 18552709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).