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

C28H25FO2 — CID 70694895

IUPACethyl 2-[(3E)-6-fluoro-3-[(3-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C/C(=C\c2cccc(-c3ccccc3)c2)c2ccc(F)cc21
InChIInChI=1S/C28H25FO2/c1-4-31-27(30)28(2,3)26-17-22(24-14-13-23(29)18-25(24)26)16-19-9-8-12-21(15-19)20-10-6-5-7-11-20/h5-18H,4H2,1-3H3/b22-16+
InChIKeyXRTNZGWXXQIHKG-CJLVFECKSA-N
MW412.50 g/mol
LogP7.02
Rot. Bonds5

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

ethyl 2-[(3E)-6-fluoro-3-[(3-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate (PubChem CID 70694895) has the molecular formula C28H25FO2 and a molecular weight of 412.50 g/mol. Its IUPAC name is ethyl 2-[(3E)-6-fluoro-3-[(3-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3E)-6-fluoro-3-[(3-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate
PubChem CID70694895
Molecular FormulaC28H25FO2
Molecular Weight412.50 g/mol
Exact Mass412.18
IUPAC Nameethyl 2-[(3E)-6-fluoro-3-[(3-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C/C(=C\c2cccc(-c3ccccc3)c2)c2ccc(F)cc21
InChIInChI=1S/C28H25FO2/c1-4-31-27(30)28(2,3)26-17-22(24-14-13-23(29)18-25(24)26)16-19-9-8-12-21(15-19)20-10-6-5-7-11-20/h5-18H,4H2,1-3H3/b22-16+
InChIKeyXRTNZGWXXQIHKG-CJLVFECKSA-N
XLogP7.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 57.02
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

ethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate
CID 70694893
2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid
CID 25034330
ethyl (2S)-3-hydroxy-2-methyl-2-(3-phenylphenyl)propanoate
CID 155818764
diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate
CID 71380723
2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 21406747
ethyl 2-(3-fluoro-4-phenylphenyl)-2-hydroxypropanoate
CID 13423264
1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate
CID 175191951
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl (Z)-2,2-difluoro-4-(4-phenylphenyl)but-3-enoate
CID 163210308
ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 81261874
ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate
CID 102471768
1-[(3-phenylphenyl)methylidene]-3-(5-propoxypentyl)indene
CID 123780220

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-6-fluoro-3-[(3-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(3E)-6-fluoro-3-[(3-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate (CID 70694895) is ethyl 2-[(3E)-6-fluoro-3-[(3-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(3E)-6-fluoro-3-[(3-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(3E)-6-fluoro-3-[(3-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1=C/C(=C\c2cccc(-c3ccccc3)c2)c2ccc(F)cc21.
What is the InChIKey of ethyl 2-[(3E)-6-fluoro-3-[(3-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate?
The InChIKey is XRTNZGWXXQIHKG-CJLVFECKSA-N. The full InChI is InChI=1S/C28H25FO2/c1-4-31-27(30)28(2,3)26-17-22(24-14-13-23(29)18-25(24)26)16-19-9-8-12-21(15-19)20-10-6-5-7-11-20/h5-18H,4H2,1-3H3/b22-16+.
What are the key properties of ethyl 2-[(3E)-6-fluoro-3-[(3-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate?
ethyl 2-[(3E)-6-fluoro-3-[(3-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate has a molecular weight of 412.50 g/mol, XLogP of 7.02, 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-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate is sourced from PubChem (CID 70694895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).