(E)-2-(5-Fluoro-1-(4-methylbenzylidene)-1H-inden-3-yl)ethanoicacid

C19H15FO2 — CID 25034325

IUPAC2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=CC=C(C=C1)/C=C/2\C=C(C3=C2C=CC(=C3)F)CC(=O)O
InChIInChI=1S/C19H15FO2/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/h2-9,11H,10H2,1H3,(H,21,22)/b14-8+
InChIKeyBSBUARGYZOOGST-RIYZIHGNSA-N
MW294.30 g/mol
LogP3.80
Rot. Bonds3

About (E)-2-(5-Fluoro-1-(4-methylbenzylidene)-1H-inden-3-yl)ethanoicacid

(E)-2-(5-Fluoro-1-(4-methylbenzylidene)-1H-inden-3-yl)ethanoicacid (PubChem CID 25034325) has the molecular formula C19H15FO2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name(E)-2-(5-Fluoro-1-(4-methylbenzylidene)-1H-inden-3-yl)ethanoicacid
PubChem CID25034325
Molecular FormulaC19H15FO2
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=CC=C(C=C1)/C=C/2\C=C(C3=C2C=CC(=C3)F)CC(=O)O
InChIInChI=1S/C19H15FO2/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/h2-9,11H,10H2,1H3,(H,21,22)/b14-8+
InChIKeyBSBUARGYZOOGST-RIYZIHGNSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity486

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.80
H-Bond Donors ≤ 51
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 (E)-2-(5-Fluoro-1-(4-methylbenzylidene)-1H-inden-3-yl)ethanoicacid?
The IUPAC name of (E)-2-(5-Fluoro-1-(4-methylbenzylidene)-1H-inden-3-yl)ethanoicacid (CID 25034325) is 2-[(3E)-6-fluoro-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for (E)-2-(5-Fluoro-1-(4-methylbenzylidene)-1H-inden-3-yl)ethanoicacid?
The canonical SMILES for (E)-2-(5-Fluoro-1-(4-methylbenzylidene)-1H-inden-3-yl)ethanoicacid is CC1=CC=C(C=C1)/C=C/2\C=C(C3=C2C=CC(=C3)F)CC(=O)O.
What is the InChIKey of (E)-2-(5-Fluoro-1-(4-methylbenzylidene)-1H-inden-3-yl)ethanoicacid?
The InChIKey is BSBUARGYZOOGST-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H15FO2/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/h2-9,11H,10H2,1H3,(H,21,22)/b14-8+.
What are the key properties of (E)-2-(5-Fluoro-1-(4-methylbenzylidene)-1H-inden-3-yl)ethanoicacid?
(E)-2-(5-Fluoro-1-(4-methylbenzylidene)-1H-inden-3-yl)ethanoicacid has a molecular weight of 294.30 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-Fluoro-1-(4-methylbenzylidene)-1H-inden-3-yl)ethanoicacid is sourced from PubChem (CID 25034325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).