4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole

C27H27FN4O2 — CID 24851860

IUPAC4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole
SMILESCOc1cc(/C=C/c2nc(-c3ccc(F)cc3)cn2CC2CCCO2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H27FN4O2/c1-19-15-32(18-29-19)25-11-5-20(14-26(25)33-2)6-12-27-30-24(21-7-9-22(28)10-8-21)17-31(27)16-23-4-3-13-34-23/h5-12,14-15,17-18,23H,3-4,13,16H2,1-2H3/b12-6+
InChIKeyODQIVKWLJCVBEO-WUXMJOGZSA-N
MW458.54 g/mol
LogP5.54
Rot. Bonds7

About 4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole

4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole (PubChem CID 24851860) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole
PubChem CID24851860
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole
SMILESCOc1cc(/C=C/c2nc(-c3ccc(F)cc3)cn2CC2CCCO2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H27FN4O2/c1-19-15-32(18-29-19)25-11-5-20(14-26(25)33-2)6-12-27-30-24(21-7-9-22(28)10-8-21)17-31(27)16-23-4-3-13-34-23/h5-12,14-15,17-18,23H,3-4,13,16H2,1-2H3/b12-6+
InChIKeyODQIVKWLJCVBEO-WUXMJOGZSA-N
XLogP5.54
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole?
The IUPAC name of 4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole (CID 24851860) is 4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole?
The canonical SMILES for 4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole is COc1cc(/C=C/c2nc(-c3ccc(F)cc3)cn2CC2CCCO2)ccc1-n1cnc(C)c1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole?
The InChIKey is ODQIVKWLJCVBEO-WUXMJOGZSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-19-15-32(18-29-19)25-11-5-20(14-26(25)33-2)6-12-27-30-24(21-7-9-22(28)10-8-21)17-31(27)16-23-4-3-13-34-23/h5-12,14-15,17-18,23H,3-4,13,16H2,1-2H3/b12-6+.
What are the key properties of 4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole?
4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole has a molecular weight of 458.54 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-(oxolan-2-ylmethyl)imidazole is sourced from PubChem (CID 24851860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).