ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate

C15H10ClF6NO3 — CID 15514968

IUPACethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)noc1C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C15H10ClF6NO3/c1-2-25-12(24)9-10(8-6-4-3-5-7-8)23-26-11(9)13(17,18)14(19,20)15(16,21)22/h3-7H,2H2,1H3
InChIKeyQZJSIOYBYUUOHA-UHFFFAOYSA-N
MW401.69 g/mol
LogP5.08
Rot. Bonds6

About ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate

ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 15514968) has the molecular formula C15H10ClF6NO3 and a molecular weight of 401.69 g/mol. Its IUPAC name is ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID15514968
Molecular FormulaC15H10ClF6NO3
Molecular Weight401.69 g/mol
Exact Mass401.03
IUPAC Nameethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)noc1C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C15H10ClF6NO3/c1-2-25-12(24)9-10(8-6-4-3-5-7-8)23-26-11(9)13(17,18)14(19,20)15(16,21)22/h3-7H,2H2,1H3
InChIKeyQZJSIOYBYUUOHA-UHFFFAOYSA-N
XLogP5.08
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.69
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 23236715
ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124
ethyl 3-phenyl-5-(3-phenyl-1,2-oxazol-4-yl)-1,2-oxazole-4-carboxylate
CID 139094776
ethyl 3-(4-chlorophenyl)-5-(phenoxycarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742877
2-benzoyloxyethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 42977015
ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate
CID 71627496
methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 10358731
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581443
ethyl 5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-4-carboxylate
CID 134588386
ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71627503
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766
ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate (CID 15514968) is ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)noc1C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is QZJSIOYBYUUOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF6NO3/c1-2-25-12(24)9-10(8-6-4-3-5-7-8)23-26-11(9)13(17,18)14(19,20)15(16,21)22/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate?
ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 401.69 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 15514968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).