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

C22H21FO2S — CID 70684392

IUPACpropan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
SMILESCSc1ccc(/C=C2\C=C(CC(=O)OC(C)C)c3cc(F)ccc32)cc1
InChIInChI=1S/C22H21FO2S/c1-14(2)25-22(24)12-17-11-16(20-9-6-18(23)13-21(17)20)10-15-4-7-19(26-3)8-5-15/h4-11,13-14H,12H2,1-3H3/b16-10+
InChIKeyGISPKHWWCHLBST-MHWRWJLKSA-N
MW368.47 g/mol
LogP5.83
Rot. Bonds5

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

propan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 70684392) has the molecular formula C22H21FO2S and a molecular weight of 368.47 g/mol. Its IUPAC name is propan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
PubChem CID70684392
Molecular FormulaC22H21FO2S
Molecular Weight368.47 g/mol
Exact Mass368.12
IUPAC Namepropan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
SMILESCSc1ccc(/C=C2\C=C(CC(=O)OC(C)C)c3cc(F)ccc32)cc1
InChIInChI=1S/C22H21FO2S/c1-14(2)25-22(24)12-17-11-16(20-9-6-18(23)13-21(17)20)10-15-4-7-19(26-3)8-5-15/h4-11,13-14H,12H2,1-3H3/b16-10+
InChIKeyGISPKHWWCHLBST-MHWRWJLKSA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.83
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 propan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (CID 70684392) is propan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is CSc1ccc(/C=C2\C=C(CC(=O)OC(C)C)c3cc(F)ccc32)cc1.
What is the InChIKey of propan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is GISPKHWWCHLBST-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H21FO2S/c1-14(2)25-22(24)12-17-11-16(20-9-6-18(23)13-21(17)20)10-15-4-7-19(26-3)8-5-15/h4-11,13-14H,12H2,1-3H3/b16-10+.
What are the key properties of propan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
propan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 368.47 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 70684392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).