ethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate

C25H27ClF3NO5 — CID 154962677

IUPACethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate
SMILESCCOC(=O)C(CCOC1CCC1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC(C(F)(F)F)CO2
InChIInChI=1S/C25H27ClF3NO5/c1-2-33-24(32)21(8-9-34-18-4-3-5-18)30-13-22-20(12-23(30)31)19-11-17(26)7-6-15(19)10-16(14-35-22)25(27,28)29/h6-7,11-13,16,18,21H,2-5,8-10,14H2,1H3
InChIKeyVUTSFEUCKAFRIU-UHFFFAOYSA-N
MW513.94 g/mol
LogP5.35
Rot. Bonds7

About ethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate

ethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate (PubChem CID 154962677) has the molecular formula C25H27ClF3NO5 and a molecular weight of 513.94 g/mol. Its IUPAC name is ethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate.

Molecular Properties

Compound Nameethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate
PubChem CID154962677
Molecular FormulaC25H27ClF3NO5
Molecular Weight513.94 g/mol
Exact Mass513.15
IUPAC Nameethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate
SMILESCCOC(=O)C(CCOC1CCC1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC(C(F)(F)F)CO2
InChIInChI=1S/C25H27ClF3NO5/c1-2-33-24(32)21(8-9-34-18-4-3-5-18)30-13-22-20(12-23(30)31)19-11-17(26)7-6-15(19)10-16(14-35-22)25(27,28)29/h6-7,11-13,16,18,21H,2-5,8-10,14H2,1H3
InChIKeyVUTSFEUCKAFRIU-UHFFFAOYSA-N
XLogP5.35
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.94
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate?
The IUPAC name of ethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate (CID 154962677) is ethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate.
What is the SMILES notation for ethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate?
The canonical SMILES for ethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate is CCOC(=O)C(CCOC1CCC1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC(C(F)(F)F)CO2.
What is the InChIKey of ethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate?
The InChIKey is VUTSFEUCKAFRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3NO5/c1-2-33-24(32)21(8-9-34-18-4-3-5-18)30-13-22-20(12-23(30)31)19-11-17(26)7-6-15(19)10-16(14-35-22)25(27,28)29/h6-7,11-13,16,18,21H,2-5,8-10,14H2,1H3.
What are the key properties of ethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate?
ethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate has a molecular weight of 513.94 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate is sourced from PubChem (CID 154962677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).