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

C28H24F2O2 — CID 70682310

IUPACethyl 2-[(3E)-6-fluoro-3-[(3-fluoro-4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C/C(=C\c2ccc(-c3ccccc3)c(F)c2)c2ccc(F)cc21
InChIInChI=1S/C28H24F2O2/c1-4-32-27(31)28(2,3)25-16-20(22-13-11-21(29)17-24(22)25)14-18-10-12-23(26(30)15-18)19-8-6-5-7-9-19/h5-17H,4H2,1-3H3/b20-14+
InChIKeyLCDQZGLPYOVDQA-XSFVSMFZSA-N
MW430.49 g/mol
LogP7.16
Rot. Bonds5

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

ethyl 2-[(3E)-6-fluoro-3-[(3-fluoro-4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate (PubChem CID 70682310) has the molecular formula C28H24F2O2 and a molecular weight of 430.49 g/mol. Its IUPAC name is ethyl 2-[(3E)-6-fluoro-3-[(3-fluoro-4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3E)-6-fluoro-3-[(3-fluoro-4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate
PubChem CID70682310
Molecular FormulaC28H24F2O2
Molecular Weight430.49 g/mol
Exact Mass430.17
IUPAC Nameethyl 2-[(3E)-6-fluoro-3-[(3-fluoro-4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C/C(=C\c2ccc(-c3ccccc3)c(F)c2)c2ccc(F)cc21
InChIInChI=1S/C28H24F2O2/c1-4-32-27(31)28(2,3)25-16-20(22-13-11-21(29)17-24(22)25)14-18-10-12-23(26(30)15-18)19-8-6-5-7-9-19/h5-17H,4H2,1-3H3/b20-14+
InChIKeyLCDQZGLPYOVDQA-XSFVSMFZSA-N
XLogP7.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-6-fluoro-3-[(3-fluoro-4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(3E)-6-fluoro-3-[(3-fluoro-4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate (CID 70682310) is ethyl 2-[(3E)-6-fluoro-3-[(3-fluoro-4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(3E)-6-fluoro-3-[(3-fluoro-4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(3E)-6-fluoro-3-[(3-fluoro-4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1=C/C(=C\c2ccc(-c3ccccc3)c(F)c2)c2ccc(F)cc21.
What is the InChIKey of ethyl 2-[(3E)-6-fluoro-3-[(3-fluoro-4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate?
The InChIKey is LCDQZGLPYOVDQA-XSFVSMFZSA-N. The full InChI is InChI=1S/C28H24F2O2/c1-4-32-27(31)28(2,3)25-16-20(22-13-11-21(29)17-24(22)25)14-18-10-12-23(26(30)15-18)19-8-6-5-7-9-19/h5-17H,4H2,1-3H3/b20-14+.
What are the key properties of ethyl 2-[(3E)-6-fluoro-3-[(3-fluoro-4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate?
ethyl 2-[(3E)-6-fluoro-3-[(3-fluoro-4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate has a molecular weight of 430.49 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3E)-6-fluoro-3-[(3-fluoro-4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate is sourced from PubChem (CID 70682310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).