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

C30H34F3NO4 — CID 139845658

IUPACethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1ccc(OCCc2ccc(C(F)(F)F)cc2)cc1)CC(=O)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C30H34F3NO4/c1-2-37-29(36)25(18-28(35)34-19-23-5-3-4-6-24(23)20-34)17-22-9-13-27(14-10-22)38-16-15-21-7-11-26(12-8-21)30(31,32)33/h7-14,17,23-24H,2-6,15-16,18-20H2,1H3/b25-17+/t23-,24+
InChIKeyGIWAKLHFLUEGBS-WECRISLISA-N
MW529.60 g/mol
LogP6.31
Rot. Bonds9

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

ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methylidene]butanoate (PubChem CID 139845658) has the molecular formula C30H34F3NO4 and a molecular weight of 529.60 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-[2-[4-(trifluoromethyl)phenyl]ethoxy]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-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methylidene]butanoate
PubChem CID139845658
Molecular FormulaC30H34F3NO4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Nameethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1ccc(OCCc2ccc(C(F)(F)F)cc2)cc1)CC(=O)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C30H34F3NO4/c1-2-37-29(36)25(18-28(35)34-19-23-5-3-4-6-24(23)20-34)17-22-9-13-27(14-10-22)38-16-15-21-7-11-26(12-8-21)30(31,32)33/h7-14,17,23-24H,2-6,15-16,18-20H2,1H3/b25-17+/t23-,24+
InChIKeyGIWAKLHFLUEGBS-WECRISLISA-N
XLogP6.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 56.31
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-[2-[4-(trifluoromethyl)phenyl]ethoxy]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-[2-[4-(trifluoromethyl)phenyl]ethoxy]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-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methylidene]butanoate (CID 139845658) is ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]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-[2-[4-(trifluoromethyl)phenyl]ethoxy]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-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methylidene]butanoate is CCOC(=O)/C(=C/c1ccc(OCCc2ccc(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-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methylidene]butanoate?
The InChIKey is GIWAKLHFLUEGBS-WECRISLISA-N. The full InChI is InChI=1S/C30H34F3NO4/c1-2-37-29(36)25(18-28(35)34-19-23-5-3-4-6-24(23)20-34)17-22-9-13-27(14-10-22)38-16-15-21-7-11-26(12-8-21)30(31,32)33/h7-14,17,23-24H,2-6,15-16,18-20H2,1H3/b25-17+/t23-,24+.
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-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methylidene]butanoate?
ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methylidene]butanoate has a molecular weight of 529.60 g/mol, XLogP of 6.31, 9 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-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methylidene]butanoate is sourced from PubChem (CID 139845658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).