2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid

C31H25FN2O3 — CID 20577249

IUPAC2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCF)c1
InChIInChI=1S/C31H25FN2O3/c32-18-19-34-30(23-12-5-2-6-13-23)29(22-10-3-1-4-11-22)33-31(34)27-17-8-7-16-26(27)24-14-9-15-25(20-24)37-21-28(35)36/h1-17,20H,18-19,21H2,(H,35,36)
InChIKeyBTCDYNBRQIAZPE-UHFFFAOYSA-N
MW492.55 g/mol
LogP6.98
Rot. Bonds9

About 2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid

2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid (PubChem CID 20577249) has the molecular formula C31H25FN2O3 and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid
PubChem CID20577249
Molecular FormulaC31H25FN2O3
Molecular Weight492.55 g/mol
Exact Mass492.18
IUPAC Name2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCF)c1
InChIInChI=1S/C31H25FN2O3/c32-18-19-34-30(23-12-5-2-6-13-23)29(22-10-3-1-4-11-22)33-31(34)27-17-8-7-16-26(27)24-14-9-15-25(20-24)37-21-28(35)36/h1-17,20H,18-19,21H2,(H,35,36)
InChIKeyBTCDYNBRQIAZPE-UHFFFAOYSA-N
XLogP6.98
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid (CID 20577249) is 2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid is O=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCF)c1.
What is the InChIKey of 2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid?
The InChIKey is BTCDYNBRQIAZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O3/c32-18-19-34-30(23-12-5-2-6-13-23)29(22-10-3-1-4-11-22)33-31(34)27-17-8-7-16-26(27)24-14-9-15-25(20-24)37-21-28(35)36/h1-17,20H,18-19,21H2,(H,35,36).
What are the key properties of 2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid?
2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid has a molecular weight of 492.55 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid is sourced from PubChem (CID 20577249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).