ethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate

C24H21F3O4S — CID 68857863

IUPACethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(S(=O)(=O)C(F)(F)F)c(-c3ccc4ccccc4c3)cc21
InChIInChI=1S/C24H21F3O4S/c1-2-31-23(28)13-19-10-9-18-12-22(32(29,30)24(25,26)27)21(14-20(18)19)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-12,14,19H,2,9-10,13H2,1H3
InChIKeyNYNKHLYITGABKY-UHFFFAOYSA-N
MW462.49 g/mol
LogP5.78
Rot. Bonds5

About ethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate

ethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 68857863) has the molecular formula C24H21F3O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is ethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID68857863
Molecular FormulaC24H21F3O4S
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Nameethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(S(=O)(=O)C(F)(F)F)c(-c3ccc4ccccc4c3)cc21
InChIInChI=1S/C24H21F3O4S/c1-2-31-23(28)13-19-10-9-18-12-22(32(29,30)24(25,26)27)21(14-20(18)19)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-12,14,19H,2,9-10,13H2,1H3
InChIKeyNYNKHLYITGABKY-UHFFFAOYSA-N
XLogP5.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate (CID 68857863) is ethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)CC1CCc2cc(S(=O)(=O)C(F)(F)F)c(-c3ccc4ccccc4c3)cc21.
What is the InChIKey of ethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is NYNKHLYITGABKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O4S/c1-2-31-23(28)13-19-10-9-18-12-22(32(29,30)24(25,26)27)21(14-20(18)19)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-12,14,19H,2,9-10,13H2,1H3.
What are the key properties of ethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate?
ethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 462.49 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 68857863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).