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

C22H21FN2O2 — CID 70210594

IUPACmethyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1cc(C=CCc2ncc[nH]2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O2/c1-27-22(26)20-15-17(3-2-4-21-24-13-14-25-21)6-10-18(20)9-5-16-7-11-19(23)12-8-16/h2-3,6-8,10-15H,4-5,9H2,1H3,(H,24,25)
InChIKeyBCQVIUFZPPPTJC-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.38
Rot. Bonds7

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

methyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate (PubChem CID 70210594) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
PubChem CID70210594
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1cc(C=CCc2ncc[nH]2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O2/c1-27-22(26)20-15-17(3-2-4-21-24-13-14-25-21)6-10-18(20)9-5-16-7-11-19(23)12-8-16/h2-3,6-8,10-15H,4-5,9H2,1H3,(H,24,25)
InChIKeyBCQVIUFZPPPTJC-UHFFFAOYSA-N
XLogP4.38
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate (CID 70210594) is methyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate is COC(=O)c1cc(C=CCc2ncc[nH]2)ccc1CCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
The InChIKey is BCQVIUFZPPPTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-27-22(26)20-15-17(3-2-4-21-24-13-14-25-21)6-10-18(20)9-5-16-7-11-19(23)12-8-16/h2-3,6-8,10-15H,4-5,9H2,1H3,(H,24,25).
What are the key properties of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
methyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate has a molecular weight of 364.42 g/mol, XLogP of 4.38, 7 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-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 70210594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).