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

C20H17FN2O2 — CID 18399528

IUPACmethyl 2-(4-fluorophenyl)-4-[(E)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/Cc2ncc[nH]2)cc1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O2/c1-25-20(24)17-10-5-14(3-2-4-19-22-11-12-23-19)13-18(17)15-6-8-16(21)9-7-15/h2-3,5-13H,4H2,1H3,(H,22,23)/b3-2+
InChIKeyGSMRXMMRWOFNDO-NSCUHMNNSA-N
MW336.37 g/mol
LogP4.26
Rot. Bonds5

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

methyl 2-(4-fluorophenyl)-4-[(E)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate (PubChem CID 18399528) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-4-[(E)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-4-[(E)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
PubChem CID18399528
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Namemethyl 2-(4-fluorophenyl)-4-[(E)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/Cc2ncc[nH]2)cc1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O2/c1-25-20(24)17-10-5-14(3-2-4-19-22-11-12-23-19)13-18(17)15-6-8-16(21)9-7-15/h2-3,5-13H,4H2,1H3,(H,22,23)/b3-2+
InChIKeyGSMRXMMRWOFNDO-NSCUHMNNSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-4-[(E)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
The IUPAC name of methyl 2-(4-fluorophenyl)-4-[(E)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate (CID 18399528) is methyl 2-(4-fluorophenyl)-4-[(E)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-4-[(E)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-4-[(E)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/Cc2ncc[nH]2)cc1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-4-[(E)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
The InChIKey is GSMRXMMRWOFNDO-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-25-20(24)17-10-5-14(3-2-4-19-22-11-12-23-19)13-18(17)15-6-8-16(21)9-7-15/h2-3,5-13H,4H2,1H3,(H,22,23)/b3-2+.
What are the key properties of methyl 2-(4-fluorophenyl)-4-[(E)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate?
methyl 2-(4-fluorophenyl)-4-[(E)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate has a molecular weight of 336.37 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-4-[(E)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 18399528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).