2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid

C19H17FO2 — CID 69090786

IUPAC2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid
SMILESCc1ccc(/C=C2\CC(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C19H17FO2/c1-12-2-4-13(5-3-12)8-14-9-15(10-19(21)22)18-11-16(20)6-7-17(14)18/h2-8,11,15H,9-10H2,1H3,(H,21,22)/b14-8+
InChIKeyIEYKBFIHWOPAAF-RIYZIHGNSA-N
MW296.34 g/mol
LogP4.64
Rot. Bonds3

About 2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid

2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid (PubChem CID 69090786) has the molecular formula C19H17FO2 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid
PubChem CID69090786
Molecular FormulaC19H17FO2
Molecular Weight296.34 g/mol
Exact Mass296.12
IUPAC Name2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid
SMILESCc1ccc(/C=C2\CC(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C19H17FO2/c1-12-2-4-13(5-3-12)8-14-9-15(10-19(21)22)18-11-16(20)6-7-17(14)18/h2-8,11,15H,9-10H2,1H3,(H,21,22)/b14-8+
InChIKeyIEYKBFIHWOPAAF-RIYZIHGNSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid (CID 69090786) is 2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid is Cc1ccc(/C=C2\CC(CC(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid?
The InChIKey is IEYKBFIHWOPAAF-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H17FO2/c1-12-2-4-13(5-3-12)8-14-9-15(10-19(21)22)18-11-16(20)6-7-17(14)18/h2-8,11,15H,9-10H2,1H3,(H,21,22)/b14-8+.
What are the key properties of 2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid?
2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid has a molecular weight of 296.34 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid is sourced from PubChem (CID 69090786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).