methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate

C28H24F2N2O2 — CID 70302885

IUPACmethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1cc(C=C(Cc2ncc[nH]2)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C28H24F2N2O2/c1-34-28(33)26-17-20(3-7-22(26)6-2-19-4-10-24(29)11-5-19)16-23(18-27-31-14-15-32-27)21-8-12-25(30)13-9-21/h3-5,7-17H,2,6,18H2,1H3,(H,31,32)
InChIKeyIWUJAEFBLIFKJV-UHFFFAOYSA-N
MW458.51 g/mol
LogP6.04
Rot. Bonds8

About methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate

methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate (PubChem CID 70302885) has the molecular formula C28H24F2N2O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
PubChem CID70302885
Molecular FormulaC28H24F2N2O2
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1cc(C=C(Cc2ncc[nH]2)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C28H24F2N2O2/c1-34-28(33)26-17-20(3-7-22(26)6-2-19-4-10-24(29)11-5-19)16-23(18-27-31-14-15-32-27)21-8-12-25(30)13-9-21/h3-5,7-17H,2,6,18H2,1H3,(H,31,32)
InChIKeyIWUJAEFBLIFKJV-UHFFFAOYSA-N
XLogP6.04
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate (CID 70302885) is methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate is COC(=O)c1cc(C=C(Cc2ncc[nH]2)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
The InChIKey is IWUJAEFBLIFKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O2/c1-34-28(33)26-17-20(3-7-22(26)6-2-19-4-10-24(29)11-5-19)16-23(18-27-31-14-15-32-27)21-8-12-25(30)13-9-21/h3-5,7-17H,2,6,18H2,1H3,(H,31,32).
What are the key properties of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate has a molecular weight of 458.51 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 70302885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).