2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid

C21H19FO2S — CID 10089492

IUPAC2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid
SMILESCSc1ccc(/C=C2/C(C)=C(C(C)C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H19FO2S/c1-12-18(10-14-4-7-16(25-3)8-5-14)17-9-6-15(22)11-19(17)20(12)13(2)21(23)24/h4-11,13H,1-3H3,(H,23,24)/b18-10-
InChIKeyMLXUCJJUPYODRC-ZDLGFXPLSA-N
MW354.45 g/mol
LogP5.60
Rot. Bonds4

About 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid

2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid (PubChem CID 10089492) has the molecular formula C21H19FO2S and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid
PubChem CID10089492
Molecular FormulaC21H19FO2S
Molecular Weight354.45 g/mol
Exact Mass354.11
IUPAC Name2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid
SMILESCSc1ccc(/C=C2/C(C)=C(C(C)C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H19FO2S/c1-12-18(10-14-4-7-16(25-3)8-5-14)17-9-6-15(22)11-19(17)20(12)13(2)21(23)24/h4-11,13H,1-3H3,(H,23,24)/b18-10-
InChIKeyMLXUCJJUPYODRC-ZDLGFXPLSA-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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Related Compounds

2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid
CID 70151015
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 157232240
ethane;2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 163443022
1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea
CID 15888196
1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea
CID 10135502
4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 73333810
(2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid
CID 91458390
N-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide
CID 67443520
2-[(3Z)-6-fluoro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
CID 46224594
2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid
CID 15231719
3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene
CID 123442481
2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 172820602

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid?
The IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid (CID 10089492) is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid.
What is the SMILES notation for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid?
The canonical SMILES for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid is CSc1ccc(/C=C2/C(C)=C(C(C)C(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid?
The InChIKey is MLXUCJJUPYODRC-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H19FO2S/c1-12-18(10-14-4-7-16(25-3)8-5-14)17-9-6-15(22)11-19(17)20(12)13(2)21(23)24/h4-11,13H,1-3H3,(H,23,24)/b18-10-.
What are the key properties of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid?
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic 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-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid is sourced from PubChem (CID 10089492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).