ethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate

C19H19F3N2O4 — CID 46101255

IUPACethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)CC(=O)Nc1cc(-c2onc3c2CCCC3)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O4/c1-2-27-17(26)10-16(25)23-13-8-11(7-12(9-13)19(20,21)22)18-14-5-3-4-6-15(14)24-28-18/h7-9H,2-6,10H2,1H3,(H,23,25)
InChIKeyCTVPVGILTXNPFI-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.13
Rot. Bonds5

About ethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate

ethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate (PubChem CID 46101255) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is ethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate
PubChem CID46101255
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Nameethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)CC(=O)Nc1cc(-c2onc3c2CCCC3)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O4/c1-2-27-17(26)10-16(25)23-13-8-11(7-12(9-13)19(20,21)22)18-14-5-3-4-6-15(14)24-28-18/h7-9H,2-6,10H2,1H3,(H,23,25)
InChIKeyCTVPVGILTXNPFI-UHFFFAOYSA-N
XLogP4.13
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate?
The IUPAC name of ethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate (CID 46101255) is ethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate is CCOC(=O)CC(=O)Nc1cc(-c2onc3c2CCCC3)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate?
The InChIKey is CTVPVGILTXNPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c1-2-27-17(26)10-16(25)23-13-8-11(7-12(9-13)19(20,21)22)18-14-5-3-4-6-15(14)24-28-18/h7-9H,2-6,10H2,1H3,(H,23,25).
What are the key properties of ethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate?
ethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate has a molecular weight of 396.37 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 46101255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).