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

C31H36F3NO4 — CID 139845735

IUPACethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1ccc(OCCCc2ccc(C(F)(F)F)cc2)cc1)CC(=O)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C31H36F3NO4/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/h9-16,18,24-25H,2-8,17,19-21H2,1H3/b26-18+/t24-,25+
InChIKeyDRENPIHESMUYIJ-IABWQBQHSA-N
MW543.63 g/mol
LogP6.70
Rot. Bonds10

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

ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methylidene]butanoate (PubChem CID 139845735) has the molecular formula C31H36F3NO4 and a molecular weight of 543.63 g/mol. Its IUPAC name is ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methylidene]butanoate.

Molecular Properties

Compound Nameethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methylidene]butanoate
PubChem CID139845735
Molecular FormulaC31H36F3NO4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Nameethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1ccc(OCCCc2ccc(C(F)(F)F)cc2)cc1)CC(=O)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C31H36F3NO4/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/h9-16,18,24-25H,2-8,17,19-21H2,1H3/b26-18+/t24-,25+
InChIKeyDRENPIHESMUYIJ-IABWQBQHSA-N
XLogP6.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methylidene]butanoate?
The IUPAC name of ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methylidene]butanoate (CID 139845735) is ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methylidene]butanoate.
What is the SMILES notation for ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methylidene]butanoate?
The canonical SMILES for ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methylidene]butanoate is CCOC(=O)/C(=C/c1ccc(OCCCc2ccc(C(F)(F)F)cc2)cc1)CC(=O)N1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methylidene]butanoate?
The InChIKey is DRENPIHESMUYIJ-IABWQBQHSA-N. The full InChI is InChI=1S/C31H36F3NO4/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/h9-16,18,24-25H,2-8,17,19-21H2,1H3/b26-18+/t24-,25+.
What are the key properties of ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methylidene]butanoate?
ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methylidene]butanoate has a molecular weight of 543.63 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]methylidene]butanoate is sourced from PubChem (CID 139845735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).