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

C27H23FN2O2 — CID 18399532

IUPACmethyl 4-[(E)-3-(1-benzylimidazol-2-yl)prop-1-enyl]-2-(4-fluorophenyl)benzoate
SMILESCOC(=O)c1ccc(/C=C/Cc2nccn2Cc2ccccc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C27H23FN2O2/c1-32-27(31)24-15-10-20(18-25(24)22-11-13-23(28)14-12-22)8-5-9-26-29-16-17-30(26)19-21-6-3-2-4-7-21/h2-8,10-18H,9,19H2,1H3/b8-5+
InChIKeyCGKDOBMMORZVHW-VMPITWQZSA-N
MW426.49 g/mol
LogP5.78
Rot. Bonds7

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

methyl 4-[(E)-3-(1-benzylimidazol-2-yl)prop-1-enyl]-2-(4-fluorophenyl)benzoate (PubChem CID 18399532) has the molecular formula C27H23FN2O2 and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 4-[(E)-3-(1-benzylimidazol-2-yl)prop-1-enyl]-2-(4-fluorophenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(1-benzylimidazol-2-yl)prop-1-enyl]-2-(4-fluorophenyl)benzoate
PubChem CID18399532
Molecular FormulaC27H23FN2O2
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Namemethyl 4-[(E)-3-(1-benzylimidazol-2-yl)prop-1-enyl]-2-(4-fluorophenyl)benzoate
SMILESCOC(=O)c1ccc(/C=C/Cc2nccn2Cc2ccccc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C27H23FN2O2/c1-32-27(31)24-15-10-20(18-25(24)22-11-13-23(28)14-12-22)8-5-9-26-29-16-17-30(26)19-21-6-3-2-4-7-21/h2-8,10-18H,9,19H2,1H3/b8-5+
InChIKeyCGKDOBMMORZVHW-VMPITWQZSA-N
XLogP5.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(1-benzylimidazol-2-yl)prop-1-enyl]-2-(4-fluorophenyl)benzoate?
The IUPAC name of methyl 4-[(E)-3-(1-benzylimidazol-2-yl)prop-1-enyl]-2-(4-fluorophenyl)benzoate (CID 18399532) is methyl 4-[(E)-3-(1-benzylimidazol-2-yl)prop-1-enyl]-2-(4-fluorophenyl)benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(1-benzylimidazol-2-yl)prop-1-enyl]-2-(4-fluorophenyl)benzoate?
The canonical SMILES for methyl 4-[(E)-3-(1-benzylimidazol-2-yl)prop-1-enyl]-2-(4-fluorophenyl)benzoate is COC(=O)c1ccc(/C=C/Cc2nccn2Cc2ccccc2)cc1-c1ccc(F)cc1.
What is the InChIKey of methyl 4-[(E)-3-(1-benzylimidazol-2-yl)prop-1-enyl]-2-(4-fluorophenyl)benzoate?
The InChIKey is CGKDOBMMORZVHW-VMPITWQZSA-N. The full InChI is InChI=1S/C27H23FN2O2/c1-32-27(31)24-15-10-20(18-25(24)22-11-13-23(28)14-12-22)8-5-9-26-29-16-17-30(26)19-21-6-3-2-4-7-21/h2-8,10-18H,9,19H2,1H3/b8-5+.
What are the key properties of methyl 4-[(E)-3-(1-benzylimidazol-2-yl)prop-1-enyl]-2-(4-fluorophenyl)benzoate?
methyl 4-[(E)-3-(1-benzylimidazol-2-yl)prop-1-enyl]-2-(4-fluorophenyl)benzoate has a molecular weight of 426.49 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(1-benzylimidazol-2-yl)prop-1-enyl]-2-(4-fluorophenyl)benzoate is sourced from PubChem (CID 18399532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).