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

C29H32F3NO4 — CID 139845607

IUPACethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)CC(=O)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C29H32F3NO4/c1-2-36-28(35)24(16-27(34)33-17-22-5-3-4-6-23(22)18-33)15-20-9-13-26(14-10-20)37-19-21-7-11-25(12-8-21)29(30,31)32/h7-15,22-23H,2-6,16-19H2,1H3/b24-15+/t22-,23+
InChIKeyRXIQTLRSSVFBRK-HEEIEUBCSA-N
MW515.57 g/mol
LogP6.27
Rot. Bonds8

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

ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]butanoate (PubChem CID 139845607) has the molecular formula C29H32F3NO4 and a molecular weight of 515.57 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-[[4-(trifluoromethyl)phenyl]methoxy]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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]butanoate
PubChem CID139845607
Molecular FormulaC29H32F3NO4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Nameethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)CC(=O)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C29H32F3NO4/c1-2-36-28(35)24(16-27(34)33-17-22-5-3-4-6-23(22)18-33)15-20-9-13-26(14-10-20)37-19-21-7-11-25(12-8-21)29(30,31)32/h7-15,22-23H,2-6,16-19H2,1H3/b24-15+/t22-,23+
InChIKeyRXIQTLRSSVFBRK-HEEIEUBCSA-N
XLogP6.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[4-(trifluoromethyl)phenyl]methoxy]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-[[4-(trifluoromethyl)phenyl]methoxy]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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]butanoate (CID 139845607) is ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]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-[[4-(trifluoromethyl)phenyl]methoxy]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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]butanoate is CCOC(=O)/C(=C/c1ccc(OCc2ccc(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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]butanoate?
The InChIKey is RXIQTLRSSVFBRK-HEEIEUBCSA-N. The full InChI is InChI=1S/C29H32F3NO4/c1-2-36-28(35)24(16-27(34)33-17-22-5-3-4-6-23(22)18-33)15-20-9-13-26(14-10-20)37-19-21-7-11-25(12-8-21)29(30,31)32/h7-15,22-23H,2-6,16-19H2,1H3/b24-15+/t22-,23+.
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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]butanoate?
ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]butanoate has a molecular weight of 515.57 g/mol, XLogP of 6.27, 8 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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]butanoate is sourced from PubChem (CID 139845607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).