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

C28H24F2N2O2 — CID 54356515

IUPACmethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate
SMILESCOC(=O)c1cc(C=C(Cn2ccnc2)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C28H24F2N2O2/c1-34-28(33)27-17-21(3-7-23(27)6-2-20-4-10-25(29)11-5-20)16-24(18-32-15-14-31-19-32)22-8-12-26(30)13-9-22/h3-5,7-17,19H,2,6,18H2,1H3
InChIKeyUJMDTONVFGNDSZ-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.97
Rot. Bonds8

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

methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate (PubChem CID 54356515) 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-imidazol-1-ylprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate
PubChem CID54356515
Molecular FormulaC28H24F2N2O2
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate
SMILESCOC(=O)c1cc(C=C(Cn2ccnc2)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C28H24F2N2O2/c1-34-28(33)27-17-21(3-7-23(27)6-2-20-4-10-25(29)11-5-20)16-24(18-32-15-14-31-19-32)22-8-12-26(30)13-9-22/h3-5,7-17,19H,2,6,18H2,1H3
InChIKeyUJMDTONVFGNDSZ-UHFFFAOYSA-N
XLogP5.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Rolafagrel
CID 56009
2-Naphthalenecarboxylic acid, 5,6,7,8-tetrahydro-6-(1H-imidazol-1-ylmethyl)-, hydrochloride (1:1)
CID 175775
methyl 4-((2-(1-benzoyl-4-phenylpiperidin-4-yl)-1H-imidazol-1-yl)methyl)benzoate
CID 10227615
ethyl 4-(1-(4-(methoxycarbonyl)benzyl)-1H-imidazol-2-yl)-4-phenylpiperidine-1-carboxylate
CID 10297473
Nafagrel
CID 65851
6-Imidazol-1-ylmethyl-naphthalene-2-carboxylic acid
CID 13663104
6-Imidazol-1-ylmethyl-5-methyl-naphthalene-1-carboxylic acid
CID 44289779
6-Imidazol-1-ylmethyl-naphthalene-1-carboxylic acid
CID 44289893
methyl 3-((2-(1-benzoyl-4-phenylpiperidin-4-yl)-1H-imidazol-1-yl)methyl)benzoate
CID 44432583
(2-Imidazol-1-yl-1-phenyl-ethyl) 4-phenylbenzoate
CID 57379485
[1-(4-Fluorophenyl)-2-imidazol-1-yl-ethyl] 4-phenylbenzoate
CID 57379486
[(1S)-2-imidazol-1-yl-1-phenylethyl] 4-phenylbenzoate
CID 71816534

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate (CID 54356515) is methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate is COC(=O)c1cc(C=C(Cn2ccnc2)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate?
The InChIKey is UJMDTONVFGNDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O2/c1-34-28(33)27-17-21(3-7-23(27)6-2-20-4-10-25(29)11-5-20)16-24(18-32-15-14-31-19-32)22-8-12-26(30)13-9-22/h3-5,7-17,19H,2,6,18H2,1H3.
What are the key properties of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate?
methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate has a molecular weight of 458.51 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate is sourced from PubChem (CID 54356515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).