ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate

C31H38F3NO4 — CID 139845599

IUPACethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccc(OCCCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H38F3NO4/c1-2-38-30(37)26(19-29(36)35-20-24-7-3-4-8-25(24)21-35)18-23-11-15-28(16-12-23)39-17-5-6-22-9-13-27(14-10-22)31(32,33)34/h9-16,24-26H,2-8,17-21H2,1H3/t24-,25+,26?
InChIKeyBUKBVDMYEOBWTE-IQCGEYIDSA-N
MW545.64 g/mol
LogP6.48
Rot. Bonds11

About ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate

ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate (PubChem CID 139845599) has the molecular formula C31H38F3NO4 and a molecular weight of 545.64 g/mol. Its IUPAC name is ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate
PubChem CID139845599
Molecular FormulaC31H38F3NO4
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC Nameethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccc(OCCCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H38F3NO4/c1-2-38-30(37)26(19-29(36)35-20-24-7-3-4-8-25(24)21-35)18-23-11-15-28(16-12-23)39-17-5-6-22-9-13-27(14-10-22)31(32,33)34/h9-16,24-26H,2-8,17-21H2,1H3/t24-,25+,26?
InChIKeyBUKBVDMYEOBWTE-IQCGEYIDSA-N
XLogP6.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate?
The IUPAC name of ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate (CID 139845599) is ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate.
What is the SMILES notation for ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate?
The canonical SMILES for ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate is CCOC(=O)C(CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccc(OCCCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate?
The InChIKey is BUKBVDMYEOBWTE-IQCGEYIDSA-N. The full InChI is InChI=1S/C31H38F3NO4/c1-2-38-30(37)26(19-29(36)35-20-24-7-3-4-8-25(24)21-35)18-23-11-15-28(16-12-23)39-17-5-6-22-9-13-27(14-10-22)31(32,33)34/h9-16,24-26H,2-8,17-21H2,1H3/t24-,25+,26?.
What are the key properties of ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate?
ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate has a molecular weight of 545.64 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methyl]butanoate is sourced from PubChem (CID 139845599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).