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

C30H36F3NO4 — CID 139845645

IUPACethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccc(OCCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H36F3NO4/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/h7-14,23-25H,2-6,15-20H2,1H3/t23-,24+,25?
InChIKeyOUJJAUGMARFZCX-XMGLRAKGSA-N
MW531.62 g/mol
LogP6.09
Rot. Bonds10

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

ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]butanoate (PubChem CID 139845645) has the molecular formula C30H36F3NO4 and a molecular weight of 531.62 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-[2-[4-(trifluoromethyl)phenyl]ethoxy]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-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]butanoate
PubChem CID139845645
Molecular FormulaC30H36F3NO4
Molecular Weight531.62 g/mol
Exact Mass531.26
IUPAC Nameethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccc(OCCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H36F3NO4/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/h7-14,23-25H,2-6,15-20H2,1H3/t23-,24+,25?
InChIKeyOUJJAUGMARFZCX-XMGLRAKGSA-N
XLogP6.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]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-[2-[4-(trifluoromethyl)phenyl]ethoxy]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-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]butanoate (CID 139845645) is ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]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-[2-[4-(trifluoromethyl)phenyl]ethoxy]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-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]butanoate is CCOC(=O)C(CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccc(OCCc2ccc(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-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]butanoate?
The InChIKey is OUJJAUGMARFZCX-XMGLRAKGSA-N. The full InChI is InChI=1S/C30H36F3NO4/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/h7-14,23-25H,2-6,15-20H2,1H3/t23-,24+,25?.
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-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]butanoate?
ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]butanoate has a molecular weight of 531.62 g/mol, XLogP of 6.09, 10 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-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]butanoate is sourced from PubChem (CID 139845645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).