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

C21H19FO2S — CID 70694891

IUPAC2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid
SMILESCSc1ccc(/C=C2\C=C(C(C)(C)C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H19FO2S/c1-21(2,20(23)24)19-11-14(17-9-6-15(22)12-18(17)19)10-13-4-7-16(25-3)8-5-13/h4-12H,1-3H3,(H,23,24)/b14-10+
InChIKeyOHYCSAHYNNSWNY-GXDHUFHOSA-N
MW354.45 g/mol
LogP5.60
Rot. Bonds4

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

2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid (PubChem CID 70694891) has the molecular formula C21H19FO2S and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid
PubChem CID70694891
Molecular FormulaC21H19FO2S
Molecular Weight354.45 g/mol
Exact Mass354.11
IUPAC Name2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid
SMILESCSc1ccc(/C=C2\C=C(C(C)(C)C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H19FO2S/c1-21(2,20(23)24)19-11-14(17-9-6-15(22)12-18(17)19)10-13-4-7-16(25-3)8-5-13/h4-12H,1-3H3,(H,23,24)/b14-10+
InChIKeyOHYCSAHYNNSWNY-GXDHUFHOSA-N
XLogP5.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid (CID 70694891) is 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid is CSc1ccc(/C=C2\C=C(C(C)(C)C(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid?
The InChIKey is OHYCSAHYNNSWNY-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H19FO2S/c1-21(2,20(23)24)19-11-14(17-9-6-15(22)12-18(17)19)10-13-4-7-16(25-3)8-5-13/h4-12H,1-3H3,(H,23,24)/b14-10+.
What are the key properties of 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid?
2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid has a molecular weight of 354.45 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 70694891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).