ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate

C30H26F3NO3 — CID 67992529

IUPACethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(/C=C/c3cccc4c3CN(c3ccc(C(F)(F)F)cc3)C4=O)ccc21
InChIInChI=1S/C30H26F3NO3/c1-2-37-28(35)17-22-10-9-21-16-19(7-15-25(21)22)6-8-20-4-3-5-26-27(20)18-34(29(26)36)24-13-11-23(12-14-24)30(31,32)33/h3-8,11-16,22H,2,9-10,17-18H2,1H3/b8-6+
InChIKeyBMPVCSCXEPCTED-SOFGYWHQSA-N
MW505.54 g/mol
LogP7.02
Rot. Bonds6

About ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate

ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 67992529) has the molecular formula C30H26F3NO3 and a molecular weight of 505.54 g/mol. Its IUPAC name is ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID67992529
Molecular FormulaC30H26F3NO3
Molecular Weight505.54 g/mol
Exact Mass505.19
IUPAC Nameethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(/C=C/c3cccc4c3CN(c3ccc(C(F)(F)F)cc3)C4=O)ccc21
InChIInChI=1S/C30H26F3NO3/c1-2-37-28(35)17-22-10-9-21-16-19(7-15-25(21)22)6-8-20-4-3-5-26-27(20)18-34(29(26)36)24-13-11-23(12-14-24)30(31,32)33/h3-8,11-16,22H,2,9-10,17-18H2,1H3/b8-6+
InChIKeyBMPVCSCXEPCTED-SOFGYWHQSA-N
XLogP7.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate (CID 67992529) is ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)CC1CCc2cc(/C=C/c3cccc4c3CN(c3ccc(C(F)(F)F)cc3)C4=O)ccc21.
What is the InChIKey of ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is BMPVCSCXEPCTED-SOFGYWHQSA-N. The full InChI is InChI=1S/C30H26F3NO3/c1-2-37-28(35)17-22-10-9-21-16-19(7-15-25(21)22)6-8-20-4-3-5-26-27(20)18-34(29(26)36)24-13-11-23(12-14-24)30(31,32)33/h3-8,11-16,22H,2,9-10,17-18H2,1H3/b8-6+.
What are the key properties of ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate?
ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 505.54 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 67992529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).