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

C26H21FO2 — CID 70682309

IUPACethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]acetate
SMILESCCOC(=O)CC1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21
InChIInChI=1S/C26H21FO2/c1-2-29-26(28)16-22-15-21(24-13-12-23(27)17-25(22)24)14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-15,17H,2,16H2,1H3/b21-14+
InChIKeyGFBVNDYUOKZFFJ-KGENOOAVSA-N
MW384.45 g/mol
LogP6.38
Rot. Bonds5

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

ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 70682309) has the molecular formula C26H21FO2 and a molecular weight of 384.45 g/mol. Its IUPAC name is ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]acetate
PubChem CID70682309
Molecular FormulaC26H21FO2
Molecular Weight384.45 g/mol
Exact Mass384.15
IUPAC Nameethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]acetate
SMILESCCOC(=O)CC1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21
InChIInChI=1S/C26H21FO2/c1-2-29-26(28)16-22-15-21(24-13-12-23(27)17-25(22)24)14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-15,17H,2,16H2,1H3/b21-14+
InChIKeyGFBVNDYUOKZFFJ-KGENOOAVSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(E)-2-(1-Benzylidene-5-fluoro-1H-inden-3-yl)ethanoic acid
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2-[(3E)-6-fluoro-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
CID 54588772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]acetate (CID 70682309) is ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]acetate is CCOC(=O)CC1=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]acetate?
The InChIKey is GFBVNDYUOKZFFJ-KGENOOAVSA-N. The full InChI is InChI=1S/C26H21FO2/c1-2-29-26(28)16-22-15-21(24-13-12-23(27)17-25(22)24)14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-15,17H,2,16H2,1H3/b21-14+.
What are the key properties of ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]acetate?
ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 384.45 g/mol, XLogP of 6.38, 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]acetate is sourced from PubChem (CID 70682309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).