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

C23H23FO2S — CID 70696948

IUPACethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C/C(=C\c2ccc(SC)cc2)c2ccc(F)cc21
InChIInChI=1S/C23H23FO2S/c1-5-26-22(25)23(2,3)21-13-16(19-11-8-17(24)14-20(19)21)12-15-6-9-18(27-4)10-7-15/h6-14H,5H2,1-4H3/b16-12+
InChIKeyWWRRPUPDYAKYRA-FOWTUZBSSA-N
MW382.50 g/mol
LogP6.07
Rot. Bonds5

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

ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoate (PubChem CID 70696948) has the molecular formula C23H23FO2S and a molecular weight of 382.50 g/mol. Its IUPAC name is ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoate
PubChem CID70696948
Molecular FormulaC23H23FO2S
Molecular Weight382.50 g/mol
Exact Mass382.14
IUPAC Nameethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C/C(=C\c2ccc(SC)cc2)c2ccc(F)cc21
InChIInChI=1S/C23H23FO2S/c1-5-26-22(25)23(2,3)21-13-16(19-11-8-17(24)14-20(19)21)12-15-6-9-18(27-4)10-7-15/h6-14H,5H2,1-4H3/b16-12+
InChIKeyWWRRPUPDYAKYRA-FOWTUZBSSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.07
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]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoate (CID 70696948) is ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1=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]-2-methylpropanoate?
The InChIKey is WWRRPUPDYAKYRA-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H23FO2S/c1-5-26-22(25)23(2,3)21-13-16(19-11-8-17(24)14-20(19)21)12-15-6-9-18(27-4)10-7-15/h6-14H,5H2,1-4H3/b16-12+.
What are the key properties of ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoate?
ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoate has a molecular weight of 382.50 g/mol, XLogP of 6.07, 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]-2-methylpropanoate is sourced from PubChem (CID 70696948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).