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

C27H23FO2 — CID 70684393

IUPACethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]propanoate
SMILESCCOC(=O)C(C)C1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21
InChIInChI=1S/C27H23FO2/c1-3-30-27(29)18(2)25-16-22(24-14-13-23(28)17-26(24)25)15-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-18H,3H2,1-2H3/b22-15+
InChIKeyHORJLTOVZHCJGJ-PXLXIMEGSA-N
MW398.48 g/mol
LogP6.63
Rot. Bonds5

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

ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]propanoate (PubChem CID 70684393) has the molecular formula C27H23FO2 and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]propanoate
PubChem CID70684393
Molecular FormulaC27H23FO2
Molecular Weight398.48 g/mol
Exact Mass398.17
IUPAC Nameethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]propanoate
SMILESCCOC(=O)C(C)C1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21
InChIInChI=1S/C27H23FO2/c1-3-30-27(29)18(2)25-16-22(24-14-13-23(28)17-26(24)25)15-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-18H,3H2,1-2H3/b22-15+
InChIKeyHORJLTOVZHCJGJ-PXLXIMEGSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 56.63
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-[(4-phenylphenyl)methylidene]inden-1-yl]propanoate?
The IUPAC name of ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]propanoate (CID 70684393) is ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]propanoate?
The canonical SMILES for ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]propanoate is CCOC(=O)C(C)C1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21.
What is the InChIKey of ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]propanoate?
The InChIKey is HORJLTOVZHCJGJ-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H23FO2/c1-3-30-27(29)18(2)25-16-22(24-14-13-23(28)17-26(24)25)15-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-18H,3H2,1-2H3/b22-15+.
What are the key properties of ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]propanoate?
ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]propanoate has a molecular weight of 398.48 g/mol, XLogP of 6.63, 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-[(4-phenylphenyl)methylidene]inden-1-yl]propanoate is sourced from PubChem (CID 70684393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).