(2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C17H12ClF2NO3 — CID 55644796

IUPAC(2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)C1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C17H12ClF2NO3/c18-13-5-2-6-14(20)12(13)9-23-17(22)16-8-15(21-24-16)10-3-1-4-11(19)7-10/h1-7,16H,8-9H2
InChIKeyGTFFKOCDTKLPQA-UHFFFAOYSA-N
MW351.74 g/mol
LogP3.85
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

(2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 55644796) has the molecular formula C17H12ClF2NO3 and a molecular weight of 351.74 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID55644796
Molecular FormulaC17H12ClF2NO3
Molecular Weight351.74 g/mol
Exact Mass351.05
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)C1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C17H12ClF2NO3/c18-13-5-2-6-14(20)12(13)9-23-17(22)16-8-15(21-24-16)10-3-1-4-11(19)7-10/h1-7,16H,8-9H2
InChIKeyGTFFKOCDTKLPQA-UHFFFAOYSA-N
XLogP3.85
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 55644796) is (2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is O=C(OCc1c(F)cccc1Cl)C1CC(c2cccc(F)c2)=NO1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is GTFFKOCDTKLPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2NO3/c18-13-5-2-6-14(20)12(13)9-23-17(22)16-8-15(21-24-16)10-3-1-4-11(19)7-10/h1-7,16H,8-9H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
(2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 351.74 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 55644796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).