ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate

C21H19FO2S — CID 70694890

IUPACethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
SMILESCCOC(=O)CC1=C/C(=C\c2ccc(SC)cc2)c2ccc(F)cc21
InChIInChI=1S/C21H19FO2S/c1-3-24-21(23)12-16-11-15(19-9-6-17(22)13-20(16)19)10-14-4-7-18(25-2)8-5-14/h4-11,13H,3,12H2,1-2H3/b15-10+
InChIKeyIRFCAQNZMXTGGZ-XNTDXEJSSA-N
MW354.45 g/mol
LogP5.44
Rot. Bonds5

About ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate

ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 70694890) has the molecular formula C21H19FO2S and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
PubChem CID70694890
Molecular FormulaC21H19FO2S
Molecular Weight354.45 g/mol
Exact Mass354.11
IUPAC Nameethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
SMILESCCOC(=O)CC1=C/C(=C\c2ccc(SC)cc2)c2ccc(F)cc21
InChIInChI=1S/C21H19FO2S/c1-3-24-21(23)12-16-11-15(19-9-6-17(22)13-20(16)19)10-14-4-7-18(25-2)8-5-14/h4-11,13H,3,12H2,1-2H3/b15-10+
InChIKeyIRFCAQNZMXTGGZ-XNTDXEJSSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.44
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-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (CID 70694890) is ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is CCOC(=O)CC1=C/C(=C\c2ccc(SC)cc2)c2ccc(F)cc21.
What is the InChIKey of ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is IRFCAQNZMXTGGZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H19FO2S/c1-3-24-21(23)12-16-11-15(19-9-6-17(22)13-20(16)19)10-14-4-7-18(25-2)8-5-14/h4-11,13H,3,12H2,1-2H3/b15-10+.
What are the key properties of ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 354.45 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 70694890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).