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

C20H17FN2O2 — CID 70304911

IUPACmethyl 4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(Cc2ncc[nH]2)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H17FN2O2/c1-25-20(24)16-4-2-14(3-5-16)12-17(13-19-22-10-11-23-19)15-6-8-18(21)9-7-15/h2-12H,13H2,1H3,(H,22,23)
InChIKeyBKCGPDYMIOCZAO-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.12
Rot. Bonds5

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

methyl 4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate (PubChem CID 70304911) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl 4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
PubChem CID70304911
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Namemethyl 4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(Cc2ncc[nH]2)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H17FN2O2/c1-25-20(24)16-4-2-14(3-5-16)12-17(13-19-22-10-11-23-19)15-6-8-18(21)9-7-15/h2-12H,13H2,1H3,(H,22,23)
InChIKeyBKCGPDYMIOCZAO-UHFFFAOYSA-N
XLogP4.12
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.12
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 4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate (CID 70304911) is methyl 4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate is COC(=O)c1ccc(C=C(Cc2ncc[nH]2)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
The InChIKey is BKCGPDYMIOCZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-25-20(24)16-4-2-14(3-5-16)12-17(13-19-22-10-11-23-19)15-6-8-18(21)9-7-15/h2-12H,13H2,1H3,(H,22,23).
What are the key properties of methyl 4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
methyl 4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate has a molecular weight of 336.37 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 70304911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).