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

C26H21FO2 — CID 70690719

IUPAC2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21
InChIInChI=1S/C26H21FO2/c1-26(2,25(28)29)24-15-20(22-13-12-21(27)16-23(22)24)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-16H,1-2H3,(H,28,29)/b20-14+
InChIKeyCMPXUWQHNHIDPN-XSFVSMFZSA-N
MW384.45 g/mol
LogP6.54
Rot. Bonds4

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

2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid (PubChem CID 70690719) has the molecular formula C26H21FO2 and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid
PubChem CID70690719
Molecular FormulaC26H21FO2
Molecular Weight384.45 g/mol
Exact Mass384.15
IUPAC Name2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21
InChIInChI=1S/C26H21FO2/c1-26(2,25(28)29)24-15-20(22-13-12-21(27)16-23(22)24)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-16H,1-2H3,(H,28,29)/b20-14+
InChIKeyCMPXUWQHNHIDPN-XSFVSMFZSA-N
XLogP6.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 56.54
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-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid (CID 70690719) is 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21.
What is the InChIKey of 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid?
The InChIKey is CMPXUWQHNHIDPN-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H21FO2/c1-26(2,25(28)29)24-15-20(22-13-12-21(27)16-23(22)24)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-16H,1-2H3,(H,28,29)/b20-14+.
What are the key properties of 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid?
2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid has a molecular weight of 384.45 g/mol, XLogP of 6.54, 4 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-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 70690719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).