2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

C25H21FN2O2 — CID 46881473

IUPAC2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3cccc(F)c3)[nH]2)cc1
InChIInChI=1S/C25H21FN2O2/c26-20-5-3-4-18(14-20)15-21-16-27-24(28-21)13-10-17-8-11-19(12-9-17)22-6-1-2-7-23(22)25(29)30/h1-9,11-12,14,16H,10,13,15H2,(H,27,28)(H,29,30)
InChIKeyCQHOCTZCLLUZPI-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.29
Rot. Bonds7

About 2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (PubChem CID 46881473) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
PubChem CID46881473
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3cccc(F)c3)[nH]2)cc1
InChIInChI=1S/C25H21FN2O2/c26-20-5-3-4-18(14-20)15-21-16-27-24(28-21)13-10-17-8-11-19(12-9-17)22-6-1-2-7-23(22)25(29)30/h1-9,11-12,14,16H,10,13,15H2,(H,27,28)(H,29,30)
InChIKeyCQHOCTZCLLUZPI-UHFFFAOYSA-N
XLogP5.29
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (CID 46881473) is 2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3cccc(F)c3)[nH]2)cc1.
What is the InChIKey of 2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The InChIKey is CQHOCTZCLLUZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2/c26-20-5-3-4-18(14-20)15-21-16-27-24(28-21)13-10-17-8-11-19(12-9-17)22-6-1-2-7-23(22)25(29)30/h1-9,11-12,14,16H,10,13,15H2,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid has a molecular weight of 400.45 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46881473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).