ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate

C31H30F3NO6 — CID 67992437

IUPACethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(OCCCOc3cccc4c3CN(c3ccc(OC(F)(F)F)cc3)C4=O)ccc21
InChIInChI=1S/C31H30F3NO6/c1-2-38-29(36)18-21-8-7-20-17-24(13-14-25(20)21)39-15-4-16-40-28-6-3-5-26-27(28)19-35(30(26)37)22-9-11-23(12-10-22)41-31(32,33)34/h3,5-6,9-14,17,21H,2,4,7-8,15-16,18-19H2,1H3
InChIKeyLUCOBYMUSIXJSP-UHFFFAOYSA-N
MW569.58 g/mol
LogP6.58
Rot. Bonds11

About ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate

ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 67992437) has the molecular formula C31H30F3NO6 and a molecular weight of 569.58 g/mol. Its IUPAC name is ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID67992437
Molecular FormulaC31H30F3NO6
Molecular Weight569.58 g/mol
Exact Mass569.20
IUPAC Nameethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(OCCCOc3cccc4c3CN(c3ccc(OC(F)(F)F)cc3)C4=O)ccc21
InChIInChI=1S/C31H30F3NO6/c1-2-38-29(36)18-21-8-7-20-17-24(13-14-25(20)21)39-15-4-16-40-28-6-3-5-26-27(28)19-35(30(26)37)22-9-11-23(12-10-22)41-31(32,33)34/h3,5-6,9-14,17,21H,2,4,7-8,15-16,18-19H2,1H3
InChIKeyLUCOBYMUSIXJSP-UHFFFAOYSA-N
XLogP6.58
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate with MolForge

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Related Compounds

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CID 44341807
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CID 45281804
CID 45281804
CID 10128558
CID 10128558
CID 22981061
CID 22981061
CID 42611208
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CID 44136762
CID 44136762
CID 44136879
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CID 44136881

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate (CID 67992437) is ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)CC1CCc2cc(OCCCOc3cccc4c3CN(c3ccc(OC(F)(F)F)cc3)C4=O)ccc21.
What is the InChIKey of ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is LUCOBYMUSIXJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3NO6/c1-2-38-29(36)18-21-8-7-20-17-24(13-14-25(20)21)39-15-4-16-40-28-6-3-5-26-27(28)19-35(30(26)37)22-9-11-23(12-10-22)41-31(32,33)34/h3,5-6,9-14,17,21H,2,4,7-8,15-16,18-19H2,1H3.
What are the key properties of ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 569.58 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 67992437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).