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

C20H16F2N2O2 — CID 70209238

IUPACmethyl 2-(2,4-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CCc2ncc[nH]2)cc1-c1ccc(F)cc1F
InChIInChI=1S/C20H16F2N2O2/c1-26-20(25)16-7-5-13(3-2-4-19-23-9-10-24-19)11-17(16)15-8-6-14(21)12-18(15)22/h2-3,5-12H,4H2,1H3,(H,23,24)
InChIKeyWOVOURKTMLCOLF-UHFFFAOYSA-N
MW354.36 g/mol
LogP4.40
Rot. Bonds5

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

methyl 2-(2,4-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate (PubChem CID 70209238) has the molecular formula C20H16F2N2O2 and a molecular weight of 354.36 g/mol. Its IUPAC name is methyl 2-(2,4-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(2,4-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
PubChem CID70209238
Molecular FormulaC20H16F2N2O2
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Namemethyl 2-(2,4-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CCc2ncc[nH]2)cc1-c1ccc(F)cc1F
InChIInChI=1S/C20H16F2N2O2/c1-26-20(25)16-7-5-13(3-2-4-19-23-9-10-24-19)11-17(16)15-8-6-14(21)12-18(15)22/h2-3,5-12H,4H2,1H3,(H,23,24)
InChIKeyWOVOURKTMLCOLF-UHFFFAOYSA-N
XLogP4.40
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.40
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-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
The IUPAC name of methyl 2-(2,4-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate (CID 70209238) is methyl 2-(2,4-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-(2,4-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 2-(2,4-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate is COC(=O)c1ccc(C=CCc2ncc[nH]2)cc1-c1ccc(F)cc1F.
What is the InChIKey of methyl 2-(2,4-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
The InChIKey is WOVOURKTMLCOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O2/c1-26-20(25)16-7-5-13(3-2-4-19-23-9-10-24-19)11-17(16)15-8-6-14(21)12-18(15)22/h2-3,5-12H,4H2,1H3,(H,23,24).
What are the key properties of methyl 2-(2,4-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
methyl 2-(2,4-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate has a molecular weight of 354.36 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 70209238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).