2-[(3E)-3-benzylidene-6-fluoroinden-1-yl]acetic acid

C18H13FO2 — CID 25034324

IUPAC2-[(3E)-3-benzylidene-6-fluoroinden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C18H13FO2/c19-15-6-7-16-13(8-12-4-2-1-3-5-12)9-14(10-18(20)21)17(16)11-15/h1-9,11H,10H2,(H,20,21)/b13-8+
InChIKeyOXFSLWWQZNLBRN-MDWZMJQESA-N
MW280.30 g/mol
LogP4.24
Rot. Bonds3

About 2-[(3E)-3-benzylidene-6-fluoroinden-1-yl]acetic acid

2-[(3E)-3-benzylidene-6-fluoroinden-1-yl]acetic acid (PubChem CID 25034324) has the molecular formula C18H13FO2 and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[(3E)-3-benzylidene-6-fluoroinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-3-benzylidene-6-fluoroinden-1-yl]acetic acid
PubChem CID25034324
Molecular FormulaC18H13FO2
Molecular Weight280.30 g/mol
Exact Mass280.09
IUPAC Name2-[(3E)-3-benzylidene-6-fluoroinden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C18H13FO2/c19-15-6-7-16-13(8-12-4-2-1-3-5-12)9-14(10-18(20)21)17(16)11-15/h1-9,11H,10H2,(H,20,21)/b13-8+
InChIKeyOXFSLWWQZNLBRN-MDWZMJQESA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 54.24
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)-3-benzylidene-6-fluoroinden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-3-benzylidene-6-fluoroinden-1-yl]acetic acid (CID 25034324) is 2-[(3E)-3-benzylidene-6-fluoroinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-3-benzylidene-6-fluoroinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-3-benzylidene-6-fluoroinden-1-yl]acetic acid is O=C(O)CC1=C/C(=C\c2ccccc2)c2ccc(F)cc21.
What is the InChIKey of 2-[(3E)-3-benzylidene-6-fluoroinden-1-yl]acetic acid?
The InChIKey is OXFSLWWQZNLBRN-MDWZMJQESA-N. The full InChI is InChI=1S/C18H13FO2/c19-15-6-7-16-13(8-12-4-2-1-3-5-12)9-14(10-18(20)21)17(16)11-15/h1-9,11H,10H2,(H,20,21)/b13-8+.
What are the key properties of 2-[(3E)-3-benzylidene-6-fluoroinden-1-yl]acetic acid?
2-[(3E)-3-benzylidene-6-fluoroinden-1-yl]acetic acid has a molecular weight of 280.30 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-benzylidene-6-fluoroinden-1-yl]acetic acid is sourced from PubChem (CID 25034324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).